REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1z70_1_X DATA FIRST_RESID 1086 DATA SEQUENCE LAHSKMVPIP AGVFTMGTDD PQIKQDGEAP ARRVTIDAFY MDAYEVSNTE DATA SEQUENCE FEKFVNSTGY LTEAEKFGDS FVFEGMLSXX XXXXXXXXVA AAPWWLPVKG DATA SEQUENCE ANWRHPEGPD STILHRPDHP VLHVSWNDAV AYcTWAGKRL PTEAEWEYSc DATA SEQUENCE RGGLHNRLFP WGNKLQPKGQ HYANIWQGEF PVTNTGEDGF QGTAPVDAFP DATA SEQUENCE PNGYGLYNIV GNAWEWTSDW WTVHHSVEET LNPKGPPSGK DRVKKGGSYM DATA SEQUENCE XHRSYXYRYR cAARSQNTPD SSASNLGFRc AADRLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1086 L HA 0.000 nan 4.340 nan 0.000 0.249 1086 L C 0.000 176.708 176.870 -0.271 0.000 1.165 1086 L CA 0.000 54.597 54.840 -0.404 0.000 0.813 1086 L CB 0.000 41.632 42.059 -0.712 0.000 0.961 1087 A N 0.481 123.176 122.820 -0.208 0.000 3.248 1087 A HA 0.407 4.725 4.320 -0.003 0.000 0.315 1087 A C 0.218 177.895 177.584 0.156 0.000 0.974 1087 A CA -0.318 51.719 52.037 -0.000 0.000 0.939 1087 A CB -0.573 18.469 19.000 0.070 0.000 1.061 1087 A HN 0.923 nan 8.150 nan 0.000 0.481 1088 H N 0.419 119.495 119.070 0.011 0.000 2.543 1088 H HA -0.007 4.547 4.556 -0.003 0.000 0.269 1088 H C 1.559 177.001 175.328 0.190 0.000 1.005 1088 H CA 0.696 56.727 56.048 -0.028 0.000 1.146 1088 H CB 0.480 30.113 29.762 -0.215 0.000 1.353 1088 H HN 0.664 nan 8.280 nan 0.000 0.595 1089 S N 0.265 116.133 115.700 0.281 0.000 2.593 1089 S HA 0.029 4.497 4.470 -0.003 0.000 0.236 1089 S C 0.571 175.284 174.600 0.188 0.000 0.991 1089 S CA -0.832 57.511 58.200 0.239 0.000 0.963 1089 S CB 0.001 63.318 63.200 0.195 0.000 0.865 1089 S HN 0.335 nan 8.310 nan 0.000 0.488 1090 K N 1.395 121.924 120.400 0.215 0.000 2.355 1090 K HA 0.373 4.692 4.320 -0.003 0.000 0.270 1090 K C -0.301 176.342 176.600 0.072 0.000 1.003 1090 K CA -0.219 56.142 56.287 0.124 0.000 0.957 1090 K CB 0.373 32.951 32.500 0.129 0.000 0.939 1090 K HN 0.203 nan 8.250 nan 0.000 0.482 1091 M N 2.276 121.905 119.600 0.048 0.000 2.644 1091 M HA 0.327 4.805 4.480 -0.003 0.000 0.316 1091 M C -0.538 175.801 176.300 0.065 0.000 1.200 1091 M CA -1.392 53.942 55.300 0.056 0.000 0.944 1091 M CB 2.141 34.794 32.600 0.088 0.000 1.691 1091 M HN 0.630 nan 8.290 nan 0.000 0.471 1092 V N -0.534 119.398 119.914 0.032 0.000 2.715 1092 V HA 0.728 4.846 4.120 -0.003 0.000 0.310 1092 V C -2.798 173.218 176.094 -0.130 0.000 1.054 1092 V CA -2.259 60.026 62.300 -0.025 0.000 0.928 1092 V CB 1.425 33.188 31.823 -0.100 0.000 1.007 1092 V HN 0.651 nan 8.190 nan 0.000 0.437 1093 P HA 0.368 nan 4.420 nan 0.000 0.282 1093 P C -0.735 176.179 177.300 -0.643 0.000 1.274 1093 P CA -0.057 62.660 63.100 -0.637 0.000 0.770 1093 P CB 0.808 32.240 31.700 -0.447 0.000 0.867 1094 I N 6.423 126.473 120.570 -0.867 0.000 2.312 1094 I HA 0.235 4.403 4.170 -0.003 0.000 0.291 1094 I C -1.744 173.995 176.117 -0.631 0.000 1.031 1094 I CA -2.880 57.851 61.300 -0.949 0.000 1.293 1094 I CB 0.708 37.988 38.000 -1.200 0.000 1.403 1094 I HN 0.158 nan 8.210 nan 0.000 0.484 1095 P HA 0.153 nan 4.420 nan 0.000 0.274 1095 P C -0.378 176.929 177.300 0.012 0.000 1.231 1095 P CA -0.431 62.537 63.100 -0.220 0.000 0.790 1095 P CB 0.891 32.495 31.700 -0.161 0.000 0.951 1096 A N 1.661 124.498 122.820 0.029 0.000 2.498 1096 A HA 0.524 4.842 4.320 -0.003 0.000 0.239 1096 A C 0.784 178.435 177.584 0.111 0.000 1.068 1096 A CA 0.984 53.065 52.037 0.072 0.000 0.766 1096 A CB -0.856 18.163 19.000 0.032 0.000 1.003 1096 A HN 0.804 nan 8.150 nan 0.000 0.497 1097 G N -0.719 108.109 108.800 0.047 0.000 2.488 1097 G HA2 0.537 4.495 3.960 -0.003 0.000 0.301 1097 G HA3 0.537 4.495 3.960 -0.003 0.000 0.301 1097 G C -1.525 173.345 174.900 -0.050 0.000 1.339 1097 G CA -0.126 45.014 45.100 0.066 0.000 0.803 1097 G HN 1.175 nan 8.290 nan 0.000 0.482 1098 V N 0.418 120.364 119.914 0.053 0.000 2.628 1098 V HA 0.869 4.987 4.120 -0.003 0.000 0.306 1098 V C -0.500 175.731 176.094 0.228 0.000 1.045 1098 V CA -0.548 61.792 62.300 0.067 0.000 0.905 1098 V CB 0.988 32.829 31.823 0.029 0.000 0.997 1098 V HN 1.127 nan 8.190 nan 0.000 0.436 1099 F N 0.528 120.468 119.950 -0.017 0.000 2.685 1099 F HA 0.757 5.283 4.527 -0.003 0.000 0.315 1099 F C -0.442 175.407 175.800 0.081 0.000 1.126 1099 F CA -0.976 57.088 58.000 0.107 0.000 0.950 1099 F CB 1.445 40.588 39.000 0.238 0.000 1.360 1099 F HN 0.282 nan 8.300 nan 0.000 0.469 1100 T N 3.806 118.346 114.554 -0.024 0.000 2.727 1100 T HA 0.391 4.740 4.350 -0.003 0.000 0.298 1100 T C -0.253 174.254 174.700 -0.323 0.000 0.942 1100 T CA -0.248 61.727 62.100 -0.207 0.000 0.997 1100 T CB 0.332 69.198 68.868 -0.003 0.000 0.917 1100 T HN 0.749 nan 8.240 nan 0.000 0.487 1101 M N 3.314 122.541 119.600 -0.622 0.000 2.314 1101 M HA 0.528 5.006 4.480 -0.003 0.000 0.342 1101 M C 0.833 177.028 176.300 -0.174 0.000 1.171 1101 M CA 0.715 55.813 55.300 -0.337 0.000 1.098 1101 M CB 0.353 32.691 32.600 -0.436 0.000 1.559 1101 M HN 0.885 nan 8.290 nan 0.000 0.459 1102 G N 1.817 110.566 108.800 -0.084 0.000 2.645 1102 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.246 1102 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.246 1102 G C -0.513 174.328 174.900 -0.098 0.000 1.322 1102 G CA -0.097 44.943 45.100 -0.100 0.000 0.898 1102 G HN 1.005 nan 8.290 nan 0.000 0.573 1103 T N -1.653 112.845 114.554 -0.094 0.000 3.012 1103 T HA 0.522 4.870 4.350 -0.003 0.000 0.330 1103 T C -0.379 174.275 174.700 -0.076 0.000 1.321 1103 T CA 0.426 62.467 62.100 -0.099 0.000 1.067 1103 T CB 1.567 70.363 68.868 -0.120 0.000 1.235 1103 T HN 0.446 nan 8.240 nan 0.000 0.479 1104 D N 2.180 122.537 120.400 -0.071 0.000 2.340 1104 D HA 0.154 4.793 4.640 -0.003 0.000 0.220 1104 D C 0.059 176.329 176.300 -0.049 0.000 1.039 1104 D CA 0.339 54.308 54.000 -0.051 0.000 0.866 1104 D CB 0.427 41.202 40.800 -0.041 0.000 0.913 1104 D HN 0.533 nan 8.370 nan 0.000 0.523 1105 D N 0.850 121.212 120.400 -0.063 0.000 2.795 1105 D HA 0.132 4.770 4.640 -0.003 0.000 0.335 1105 D C -2.505 173.754 176.300 -0.068 0.000 1.262 1105 D CA -2.051 51.914 54.000 -0.058 0.000 0.885 1105 D CB 0.807 41.569 40.800 -0.063 0.000 1.047 1105 D HN -0.055 nan 8.370 nan 0.000 0.500 1106 P HA 0.031 nan 4.420 nan 0.000 0.268 1106 P C 0.358 177.628 177.300 -0.049 0.000 1.204 1106 P CA -0.041 63.022 63.100 -0.061 0.000 0.768 1106 P CB 1.384 33.061 31.700 -0.040 0.000 0.842 1107 Q N 1.699 121.455 119.800 -0.073 0.000 2.373 1107 Q HA 0.227 4.565 4.340 -0.003 0.000 0.210 1107 Q C 0.661 176.659 176.000 -0.002 0.000 0.913 1107 Q CA 0.859 56.643 55.803 -0.031 0.000 0.911 1107 Q CB 0.406 29.086 28.738 -0.096 0.000 1.040 1107 Q HN 0.563 nan 8.270 nan 0.000 0.521 1108 I N 1.187 121.741 120.570 -0.027 0.000 2.595 1108 I HA 0.198 4.366 4.170 -0.003 0.000 0.275 1108 I C 0.745 176.868 176.117 0.011 0.000 1.092 1108 I CA -0.233 61.071 61.300 0.006 0.000 1.145 1108 I CB 1.281 39.288 38.000 0.011 0.000 1.276 1108 I HN -0.171 nan 8.210 nan 0.000 0.497 1109 K N 3.185 123.590 120.400 0.009 0.000 2.147 1109 K HA -0.188 4.130 4.320 -0.003 0.000 0.205 1109 K C 1.993 178.597 176.600 0.006 0.000 1.049 1109 K CA 1.360 57.647 56.287 0.001 0.000 0.936 1109 K CB 0.034 32.534 32.500 -0.001 0.000 0.722 1109 K HN 0.666 nan 8.250 nan 0.000 0.446 1110 Q N 0.683 120.498 119.800 0.025 0.000 2.291 1110 Q HA -0.174 4.164 4.340 -0.003 0.000 0.206 1110 Q C 0.452 176.504 176.000 0.086 0.000 0.976 1110 Q CA 1.464 57.291 55.803 0.039 0.000 0.875 1110 Q CB -0.048 28.719 28.738 0.048 0.000 0.927 1110 Q HN 0.171 nan 8.270 nan 0.000 0.450 1111 D N 0.769 121.238 120.400 0.115 0.000 2.349 1111 D HA 0.104 4.742 4.640 -0.003 0.000 0.224 1111 D C 0.590 176.928 176.300 0.064 0.000 1.029 1111 D CA 0.921 55.064 54.000 0.238 0.000 0.879 1111 D CB 0.196 41.153 40.800 0.261 0.000 0.906 1111 D HN 0.522 nan 8.370 nan 0.000 0.528 1112 G N 1.733 110.513 108.800 -0.033 0.000 2.295 1112 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.287 1112 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.287 1112 G C 0.811 175.744 174.900 0.056 0.000 1.055 1112 G CA 0.314 45.369 45.100 -0.075 0.000 0.922 1112 G HN 0.359 nan 8.290 nan 0.000 0.503 1113 E N -0.370 119.839 120.200 0.014 0.000 2.204 1113 E HA 0.214 4.562 4.350 -0.003 0.000 0.194 1113 E C 1.783 178.370 176.600 -0.022 0.000 0.989 1113 E CA 0.879 57.271 56.400 -0.014 0.000 0.824 1113 E CB 0.124 29.800 29.700 -0.041 0.000 0.756 1113 E HN 0.840 nan 8.360 nan 0.000 0.477 1114 A N 2.026 124.846 122.820 0.001 0.000 2.294 1114 A HA 0.466 4.784 4.320 -0.003 0.000 0.330 1114 A C -2.394 175.229 177.584 0.065 0.000 1.133 1114 A CA -1.529 50.509 52.037 0.000 0.000 0.836 1114 A CB 0.562 19.553 19.000 -0.015 0.000 1.190 1114 A HN -0.119 nan 8.150 nan 0.000 0.492 1115 P HA 0.447 nan 4.420 nan 0.000 0.282 1115 P C -0.315 176.957 177.300 -0.046 0.000 1.259 1115 P CA -0.184 62.911 63.100 -0.008 0.000 0.826 1115 P CB 1.216 32.913 31.700 -0.004 0.000 1.064 1116 A N 3.201 125.984 122.820 -0.062 0.000 2.540 1116 A HA 0.329 4.647 4.320 -0.003 0.000 0.239 1116 A C 0.652 178.179 177.584 -0.095 0.000 1.061 1116 A CA 0.148 52.132 52.037 -0.089 0.000 0.758 1116 A CB -0.317 18.636 19.000 -0.078 0.000 0.991 1116 A HN 0.691 nan 8.150 nan 0.000 0.502 1117 R N 2.241 122.655 120.500 -0.144 0.000 2.604 1117 R HA 0.480 4.818 4.340 -0.003 0.000 0.270 1117 R C -1.381 174.782 176.300 -0.228 0.000 1.052 1117 R CA -1.007 55.003 56.100 -0.151 0.000 0.902 1117 R CB 1.084 31.302 30.300 -0.138 0.000 1.233 1117 R HN 0.587 nan 8.270 nan 0.000 0.455 1118 R N 1.803 122.197 120.500 -0.177 0.000 2.265 1118 R HA 0.410 4.748 4.340 -0.003 0.000 0.314 1118 R C -0.554 175.612 176.300 -0.224 0.000 1.053 1118 R CA -0.718 55.259 56.100 -0.204 0.000 0.931 1118 R CB 1.509 31.744 30.300 -0.107 0.000 1.024 1118 R HN 0.432 nan 8.270 nan 0.000 0.457 1119 V N 2.734 122.447 119.914 -0.336 0.000 2.588 1119 V HA 0.296 4.414 4.120 -0.003 0.000 0.304 1119 V C 0.107 176.140 176.094 -0.102 0.000 1.042 1119 V CA -0.746 61.406 62.300 -0.248 0.000 0.877 1119 V CB 2.249 33.865 31.823 -0.345 0.000 0.996 1119 V HN 0.689 nan 8.190 nan 0.000 0.425 1120 T N 6.254 120.775 114.554 -0.055 0.000 2.799 1120 T HA 0.607 4.955 4.350 -0.003 0.000 0.286 1120 T C -0.386 174.283 174.700 -0.051 0.000 0.973 1120 T CA -0.221 61.853 62.100 -0.044 0.000 1.035 1120 T CB 0.698 69.545 68.868 -0.035 0.000 0.932 1120 T HN 0.299 nan 8.240 nan 0.000 0.469 1121 I N 3.106 123.606 120.570 -0.117 0.000 2.436 1121 I HA 0.322 4.490 4.170 -0.003 0.000 0.289 1121 I C -0.002 176.093 176.117 -0.038 0.000 1.010 1121 I CA -0.938 60.291 61.300 -0.118 0.000 1.098 1121 I CB 1.871 39.701 38.000 -0.285 0.000 1.266 1121 I HN 0.520 nan 8.210 nan 0.000 0.434 1122 D N 4.012 124.419 120.400 0.011 0.000 2.372 1122 D HA 0.289 4.927 4.640 -0.003 0.000 0.243 1122 D C 0.469 176.868 176.300 0.165 0.000 1.121 1122 D CA 0.019 54.054 54.000 0.057 0.000 0.898 1122 D CB 1.355 42.179 40.800 0.041 0.000 1.202 1122 D HN 0.624 nan 8.370 nan 0.000 0.428 1123 A N 1.599 124.485 122.820 0.110 0.000 2.565 1123 A HA 0.364 4.682 4.320 -0.003 0.000 0.237 1123 A C -0.221 177.454 177.584 0.152 0.000 1.053 1123 A CA 0.437 52.510 52.037 0.061 0.000 0.755 1123 A CB -0.528 18.441 19.000 -0.053 0.000 0.980 1123 A HN 0.503 nan 8.150 nan 0.000 0.506 1124 F N -0.051 119.777 119.950 -0.203 0.000 2.985 1124 F HA 0.733 5.259 4.527 -0.003 0.000 0.322 1124 F C -1.654 173.917 175.800 -0.383 0.000 1.187 1124 F CA -1.891 56.014 58.000 -0.159 0.000 0.910 1124 F CB 0.784 39.776 39.000 -0.013 0.000 1.411 1124 F HN 0.403 nan 8.300 nan 0.000 0.492 1125 Y N 1.542 121.739 120.300 -0.172 0.000 2.409 1125 Y HA 0.701 5.249 4.550 -0.003 0.000 0.339 1125 Y C -0.306 175.484 175.900 -0.183 0.000 1.033 1125 Y CA -0.877 57.070 58.100 -0.255 0.000 1.094 1125 Y CB 2.155 40.571 38.460 -0.074 0.000 1.210 1125 Y HN 0.723 nan 8.280 nan 0.000 0.456 1126 M N 2.612 122.131 119.600 -0.135 0.000 2.395 1126 M HA 0.403 4.881 4.480 -0.003 0.000 0.307 1126 M C -1.466 174.848 176.300 0.023 0.000 1.091 1126 M CA -0.632 54.666 55.300 -0.004 0.000 0.919 1126 M CB 1.176 33.708 32.600 -0.113 0.000 1.662 1126 M HN 0.485 nan 8.290 nan 0.000 0.440 1127 D N 3.259 123.709 120.400 0.083 0.000 2.493 1127 D HA 0.176 4.814 4.640 -0.003 0.000 0.240 1127 D C 0.730 177.012 176.300 -0.030 0.000 1.142 1127 D CA 0.581 54.617 54.000 0.060 0.000 0.872 1127 D CB 1.121 41.991 40.800 0.116 0.000 1.173 1127 D HN 0.780 nan 8.370 nan 0.000 0.467 1128 A N 3.227 125.959 122.820 -0.146 0.000 1.972 1128 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 1128 A C 0.122 177.486 177.584 -0.366 0.000 1.169 1128 A CA 1.220 53.048 52.037 -0.348 0.000 0.635 1128 A CB -0.202 18.393 19.000 -0.676 0.000 0.810 1128 A HN 0.558 nan 8.150 nan 0.000 0.446 1129 Y N -0.615 119.727 120.300 0.071 0.000 2.485 1129 Y HA 0.493 5.041 4.550 -0.003 0.000 0.345 1129 Y C 0.117 176.004 175.900 -0.023 0.000 0.998 1129 Y CA -1.692 56.406 58.100 -0.003 0.000 1.059 1129 Y CB 0.820 39.203 38.460 -0.129 0.000 1.234 1129 Y HN 0.173 nan 8.280 nan 0.000 0.461 1130 E N 0.688 120.959 120.200 0.118 0.000 2.467 1130 E HA 0.109 4.458 4.350 -0.003 0.000 0.264 1130 E C -0.738 175.796 176.600 -0.111 0.000 1.020 1130 E CA -0.115 56.281 56.400 -0.007 0.000 0.945 1130 E CB 0.514 30.209 29.700 -0.007 0.000 0.942 1130 E HN 0.284 nan 8.360 nan 0.000 0.449 1131 V N 3.517 123.222 119.914 -0.347 0.000 2.540 1131 V HA -0.038 4.081 4.120 -0.003 0.000 0.297 1131 V C 0.616 176.545 176.094 -0.275 0.000 1.024 1131 V CA 0.144 62.190 62.300 -0.424 0.000 1.105 1131 V CB 0.419 31.639 31.823 -1.006 0.000 0.938 1131 V HN 0.746 nan 8.190 nan 0.000 0.482 1132 S N 4.512 120.142 115.700 -0.117 0.000 2.669 1132 S HA 0.275 4.743 4.470 -0.003 0.000 0.270 1132 S C 1.062 175.701 174.600 0.065 0.000 1.225 1132 S CA -0.679 57.504 58.200 -0.028 0.000 0.991 1132 S CB 0.854 64.058 63.200 0.007 0.000 0.987 1132 S HN 0.637 nan 8.310 nan 0.000 0.552 1133 N N 1.306 120.089 118.700 0.140 0.000 2.061 1133 N HA -0.115 4.623 4.740 -0.003 0.000 0.193 1133 N C 1.717 177.412 175.510 0.308 0.000 1.030 1133 N CA 2.033 55.251 53.050 0.280 0.000 0.856 1133 N CB -1.316 37.328 38.487 0.262 0.000 1.023 1133 N HN 0.760 nan 8.380 nan 0.000 0.424 1134 T N 1.973 116.660 114.554 0.222 0.000 2.746 1134 T HA -0.082 4.266 4.350 -0.003 0.000 0.267 1134 T C 1.620 176.453 174.700 0.221 0.000 1.039 1134 T CA 0.983 63.209 62.100 0.209 0.000 1.142 1134 T CB -0.058 68.905 68.868 0.158 0.000 0.866 1134 T HN 0.237 nan 8.240 nan 0.000 0.444 1135 E N 0.566 120.894 120.200 0.212 0.000 2.077 1135 E HA -0.048 4.300 4.350 -0.003 0.000 0.193 1135 E C 1.890 178.683 176.600 0.322 0.000 0.989 1135 E CA 0.816 57.377 56.400 0.268 0.000 0.800 1135 E CB -0.514 29.330 29.700 0.240 0.000 0.746 1135 E HN 0.503 nan 8.360 nan 0.000 0.452 1136 F N 2.009 121.975 119.950 0.025 0.000 2.171 1136 F HA -0.156 4.369 4.527 -0.003 0.000 0.300 1136 F C 2.416 178.187 175.800 -0.049 0.000 1.090 1136 F CA 1.649 59.615 58.000 -0.058 0.000 1.293 1136 F CB 0.084 38.871 39.000 -0.356 0.000 1.013 1136 F HN 0.028 nan 8.300 nan 0.000 0.486 1137 E N 0.173 120.471 120.200 0.163 0.000 2.153 1137 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 1137 E C 2.078 178.725 176.600 0.079 0.000 0.988 1137 E CA 1.217 57.761 56.400 0.240 0.000 0.811 1137 E CB -0.035 29.921 29.700 0.426 0.000 0.746 1137 E HN 0.416 nan 8.360 nan 0.000 0.466 1138 K N -0.155 120.309 120.400 0.106 0.000 2.097 1138 K HA -0.162 4.156 4.320 -0.003 0.000 0.206 1138 K C 2.008 178.514 176.600 -0.158 0.000 1.049 1138 K CA 1.388 57.730 56.287 0.093 0.000 0.933 1138 K CB -0.318 32.338 32.500 0.260 0.000 0.717 1138 K HN 0.169 nan 8.250 nan 0.000 0.442 1139 F N 1.528 121.088 119.950 -0.650 0.000 2.102 1139 F HA -0.194 4.332 4.527 -0.003 0.000 0.298 1139 F C 1.821 177.061 175.800 -0.932 0.000 1.105 1139 F CA 1.150 58.265 58.000 -1.475 0.000 1.239 1139 F CB -0.507 37.739 39.000 -1.257 0.000 0.991 1139 F HN -0.290 nan 8.300 nan 0.000 0.474 1140 V N 1.165 120.532 119.914 -0.912 0.000 2.343 1140 V HA -0.304 3.814 4.120 -0.003 0.000 0.247 1140 V C 2.228 178.101 176.094 -0.369 0.000 1.051 1140 V CA 2.109 63.994 62.300 -0.691 0.000 1.036 1140 V CB -0.966 30.718 31.823 -0.233 0.000 0.654 1140 V HN 0.344 nan 8.190 nan 0.000 0.451 1141 N N -0.032 118.543 118.700 -0.209 0.000 2.149 1141 N HA -0.151 4.587 4.740 -0.003 0.000 0.188 1141 N C 2.128 177.569 175.510 -0.116 0.000 1.019 1141 N CA 1.786 54.780 53.050 -0.094 0.000 0.857 1141 N CB -0.441 38.041 38.487 -0.009 0.000 0.997 1141 N HN 0.453 nan 8.380 nan 0.000 0.426 1142 S N -0.677 114.913 115.700 -0.182 0.000 2.387 1142 S HA -0.060 4.408 4.470 -0.003 0.000 0.226 1142 S C 1.827 176.356 174.600 -0.119 0.000 1.026 1142 S CA 1.838 60.001 58.200 -0.061 0.000 0.972 1142 S CB -0.255 63.009 63.200 0.107 0.000 0.814 1142 S HN 0.605 nan 8.310 nan 0.000 0.477 1143 T N -3.588 110.767 114.554 -0.332 0.000 2.990 1143 T HA 0.417 4.765 4.350 -0.003 0.000 0.249 1143 T C 1.566 176.138 174.700 -0.214 0.000 1.039 1143 T CA 0.935 62.865 62.100 -0.283 0.000 1.036 1143 T CB -0.058 68.515 68.868 -0.492 0.000 0.994 1143 T HN 0.900 nan 8.240 nan 0.000 0.489 1144 G N 1.111 109.768 108.800 -0.238 0.000 2.166 1144 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.260 1144 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.260 1144 G C -0.095 174.717 174.900 -0.147 0.000 0.986 1144 G CA 0.228 45.238 45.100 -0.150 0.000 0.683 1144 G HN 0.822 nan 8.290 nan 0.000 0.527 1145 Y N 0.755 120.808 120.300 -0.412 0.000 2.721 1145 Y HA 0.428 4.976 4.550 -0.003 0.000 0.329 1145 Y C 0.722 176.542 175.900 -0.133 0.000 1.211 1145 Y CA -0.205 57.694 58.100 -0.335 0.000 1.512 1145 Y CB 0.262 38.340 38.460 -0.636 0.000 1.249 1145 Y HN 0.207 nan 8.280 nan 0.000 0.549 1146 L N 7.505 128.379 121.223 -0.582 0.000 2.264 1146 L HA 0.291 4.630 4.340 -0.003 0.000 0.289 1146 L C 0.576 177.036 176.870 -0.683 0.000 1.044 1146 L CA -0.808 53.787 54.840 -0.408 0.000 0.807 1146 L CB 1.138 43.054 42.059 -0.237 0.000 1.192 1146 L HN 0.741 nan 8.230 nan 0.000 0.425 1147 T N -1.496 112.941 114.554 -0.196 0.000 2.813 1147 T HA 0.105 4.453 4.350 -0.003 0.000 0.297 1147 T C 0.978 175.666 174.700 -0.021 0.000 1.036 1147 T CA -0.603 61.499 62.100 0.003 0.000 1.044 1147 T CB 1.206 70.299 68.868 0.375 0.000 0.993 1147 T HN 0.623 nan 8.240 nan 0.000 0.535 1148 E N 0.900 121.135 120.200 0.057 0.000 2.118 1148 E HA -0.147 4.201 4.350 -0.003 0.000 0.195 1148 E C 2.457 179.084 176.600 0.046 0.000 0.992 1148 E CA 1.172 57.536 56.400 -0.060 0.000 0.804 1148 E CB -0.416 29.323 29.700 0.065 0.000 0.741 1148 E HN 0.826 nan 8.360 nan 0.000 0.458 1149 A N 1.435 124.406 122.820 0.251 0.000 1.972 1149 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 1149 A C 1.890 179.584 177.584 0.183 0.000 1.169 1149 A CA 1.374 53.587 52.037 0.293 0.000 0.635 1149 A CB -0.338 18.834 19.000 0.286 0.000 0.810 1149 A HN 0.173 nan 8.150 nan 0.000 0.446 1150 E N -0.173 120.108 120.200 0.136 0.000 2.106 1150 E HA -0.162 4.187 4.350 -0.003 0.000 0.192 1150 E C 1.989 178.602 176.600 0.022 0.000 0.984 1150 E CA 1.307 57.757 56.400 0.084 0.000 0.806 1150 E CB -0.094 29.662 29.700 0.095 0.000 0.750 1150 E HN 0.603 nan 8.360 nan 0.000 0.458 1151 K N -0.081 120.286 120.400 -0.056 0.000 2.116 1151 K HA -0.047 4.271 4.320 -0.003 0.000 0.203 1151 K C 1.817 178.373 176.600 -0.073 0.000 1.052 1151 K CA 0.819 57.031 56.287 -0.126 0.000 0.952 1151 K CB -0.051 32.295 32.500 -0.257 0.000 0.729 1151 K HN 0.041 nan 8.250 nan 0.000 0.446 1152 F N 0.411 120.374 119.950 0.022 0.000 2.259 1152 F HA 0.011 4.536 4.527 -0.003 0.000 0.298 1152 F C 1.803 177.602 175.800 -0.002 0.000 1.088 1152 F CA 1.322 59.329 58.000 0.013 0.000 1.358 1152 F CB -0.442 38.569 39.000 0.018 0.000 1.040 1152 F HN 0.301 nan 8.300 nan 0.000 0.505 1153 G N 0.193 109.103 108.800 0.184 0.000 2.157 1153 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.239 1153 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.239 1153 G C -0.439 174.493 174.900 0.053 0.000 0.982 1153 G CA 0.262 45.415 45.100 0.088 0.000 0.650 1153 G HN 0.564 nan 8.290 nan 0.000 0.527 1154 D N -1.572 118.868 120.400 0.067 0.000 2.615 1154 D HA 0.770 5.408 4.640 -0.003 0.000 0.267 1154 D C -0.479 175.815 176.300 -0.012 0.000 1.236 1154 D CA 0.016 54.007 54.000 -0.014 0.000 0.839 1154 D CB 1.223 41.973 40.800 -0.082 0.000 1.380 1154 D HN 0.599 nan 8.370 nan 0.000 0.433 1155 S N -1.052 114.608 115.700 -0.066 0.000 2.588 1155 S HA 0.559 5.027 4.470 -0.003 0.000 0.269 1155 S C -1.858 172.762 174.600 0.033 0.000 1.157 1155 S CA -0.905 57.302 58.200 0.013 0.000 0.824 1155 S CB 0.440 63.726 63.200 0.143 0.000 1.126 1155 S HN 0.354 nan 8.310 nan 0.000 0.464 1156 F N 2.062 122.190 119.950 0.296 0.000 2.456 1156 F HA 0.494 5.019 4.527 -0.003 0.000 0.358 1156 F C 0.326 176.518 175.800 0.654 0.000 1.095 1156 F CA -0.030 58.194 58.000 0.372 0.000 1.216 1156 F CB 1.047 40.128 39.000 0.136 0.000 1.125 1156 F HN 0.211 nan 8.300 nan 0.000 0.549 1157 V N 5.227 125.655 119.914 0.858 0.000 2.656 1157 V HA 0.267 4.385 4.120 -0.003 0.000 0.307 1157 V C -0.509 175.958 176.094 0.622 0.000 1.051 1157 V CA -1.344 61.402 62.300 0.744 0.000 0.893 1157 V CB 1.905 34.006 31.823 0.463 0.000 0.999 1157 V HN 0.568 nan 8.190 nan 0.000 0.426 1158 F N 3.118 123.171 119.950 0.172 0.000 2.467 1158 F HA 0.215 4.740 4.527 -0.003 0.000 0.362 1158 F C 1.581 177.393 175.800 0.019 0.000 1.090 1158 F CA 0.114 57.964 58.000 -0.251 0.000 1.202 1158 F CB 0.903 39.691 39.000 -0.354 0.000 1.113 1158 F HN 0.767 nan 8.300 nan 0.000 0.541 1159 E N 4.201 124.131 120.200 -0.450 0.000 2.130 1159 E HA -0.189 4.159 4.350 -0.003 0.000 0.196 1159 E C 1.985 178.195 176.600 -0.649 0.000 0.998 1159 E CA 1.509 57.668 56.400 -0.402 0.000 0.806 1159 E CB -0.309 29.259 29.700 -0.221 0.000 0.738 1159 E HN 0.991 nan 8.360 nan 0.000 0.459 1160 G N -0.056 107.853 108.800 -1.485 0.000 2.625 1160 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.214 1160 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.214 1160 G C 1.330 176.029 174.900 -0.335 0.000 1.132 1160 G CA 0.348 44.920 45.100 -0.880 0.000 0.782 1160 G HN 0.174 nan 8.290 nan 0.000 0.538 1161 M N 0.128 119.590 119.600 -0.230 0.000 2.441 1161 M HA 0.353 4.831 4.480 -0.003 0.000 0.244 1161 M C 0.823 177.137 176.300 0.025 0.000 1.122 1161 M CA -0.241 55.088 55.300 0.048 0.000 1.041 1161 M CB -0.463 32.278 32.600 0.234 0.000 1.438 1161 M HN 0.007 nan 8.290 nan 0.000 0.484 1162 L N 0.571 121.774 121.223 -0.034 0.000 2.456 1162 L HA 0.086 4.424 4.340 -0.003 0.000 0.272 1162 L C 1.033 177.897 176.870 -0.011 0.000 1.189 1162 L CA -0.140 54.698 54.840 -0.003 0.000 0.846 1162 L CB 0.423 42.470 42.059 -0.019 0.000 1.111 1162 L HN 0.087 nan 8.230 nan 0.000 0.475 1175 A N 0.837 123.790 122.820 0.222 0.000 2.588 1175 A HA 0.883 5.201 4.320 -0.003 0.000 0.305 1175 A C 0.499 177.964 177.584 -0.198 0.000 0.991 1175 A CA 0.308 52.340 52.037 -0.007 0.000 0.784 1175 A CB 0.223 19.326 19.000 0.172 0.000 1.189 1175 A HN 2.166 nan 8.150 nan 0.000 0.390 1176 A N 0.676 123.252 122.820 -0.406 0.000 2.067 1176 A HA 0.577 4.895 4.320 -0.003 0.000 0.219 1176 A C 1.213 178.644 177.584 -0.255 0.000 1.158 1176 A CA 2.321 54.154 52.037 -0.340 0.000 0.661 1176 A CB -0.201 18.497 19.000 -0.503 0.000 0.801 1176 A HN 2.698 nan 8.150 nan 0.000 0.452 1177 A N -2.415 120.230 122.820 -0.292 0.000 2.610 1177 A HA 0.615 4.933 4.320 -0.003 0.000 0.291 1177 A C -2.533 174.735 177.584 -0.527 0.000 1.086 1177 A CA -0.795 50.854 52.037 -0.648 0.000 0.677 1177 A CB -0.029 18.051 19.000 -1.533 0.000 1.278 1177 A HN -0.097 nan 8.150 nan 0.000 0.414 1178 P HA -0.080 nan 4.420 nan 0.000 0.222 1178 P C 0.825 178.113 177.300 -0.020 0.000 1.147 1178 P CA 1.643 64.651 63.100 -0.153 0.000 0.790 1178 P CB -0.097 31.575 31.700 -0.046 0.000 0.780 1179 W N -3.369 117.970 121.300 0.066 0.000 3.256 1179 W HA 0.299 4.957 4.660 -0.003 0.000 0.269 1179 W C -0.342 176.165 176.519 -0.020 0.000 1.310 1179 W CA -0.919 56.419 57.345 -0.011 0.000 1.673 1179 W CB -1.353 28.102 29.460 -0.008 0.000 1.115 1179 W HN -0.176 nan 8.180 nan 0.000 0.686 1180 W N 2.080 123.452 121.300 0.121 0.000 2.376 1180 W HA 0.569 5.228 4.660 -0.003 0.000 0.312 1180 W C -0.606 176.084 176.519 0.284 0.000 1.060 1180 W CA -0.892 56.588 57.345 0.224 0.000 1.221 1180 W CB 0.970 30.404 29.460 -0.044 0.000 1.281 1180 W HN -0.444 nan 8.180 nan 0.000 0.456 1181 L N 6.513 128.119 121.223 0.638 0.000 2.341 1181 L HA 0.484 4.822 4.340 -0.003 0.000 0.278 1181 L C -2.053 175.047 176.870 0.384 0.000 1.005 1181 L CA -2.362 52.734 54.840 0.427 0.000 0.818 1181 L CB 1.945 44.151 42.059 0.244 0.000 1.259 1181 L HN 0.077 nan 8.230 nan 0.000 0.418 1182 P HA 0.105 nan 4.420 nan 0.000 0.276 1182 P C -0.791 176.472 177.300 -0.061 0.000 1.264 1182 P CA -0.105 62.847 63.100 -0.247 0.000 0.769 1182 P CB 1.138 32.634 31.700 -0.341 0.000 0.840 1183 V N 5.517 125.415 119.914 -0.027 0.000 2.384 1183 V HA 0.219 4.337 4.120 -0.003 0.000 0.287 1183 V C 0.769 176.850 176.094 -0.022 0.000 1.020 1183 V CA -0.790 61.517 62.300 0.013 0.000 0.850 1183 V CB 1.414 33.280 31.823 0.071 0.000 0.987 1183 V HN 0.399 nan 8.190 nan 0.000 0.436 1184 K N 3.204 123.591 120.400 -0.022 0.000 2.451 1184 K HA 0.375 4.693 4.320 -0.003 0.000 0.280 1184 K C 1.240 177.822 176.600 -0.030 0.000 1.020 1184 K CA 0.871 57.143 56.287 -0.025 0.000 1.008 1184 K CB 0.508 32.996 32.500 -0.021 0.000 0.917 1184 K HN 1.121 nan 8.250 nan 0.000 0.478 1185 G N 1.403 110.184 108.800 -0.031 0.000 2.159 1185 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.256 1185 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.256 1185 G C 0.137 175.010 174.900 -0.045 0.000 0.977 1185 G CA 0.129 45.199 45.100 -0.049 0.000 0.652 1185 G HN 0.806 nan 8.290 nan 0.000 0.531 1186 A N 0.217 123.002 122.820 -0.059 0.000 2.362 1186 A HA 0.719 5.037 4.320 -0.003 0.000 0.276 1186 A C 0.365 177.789 177.584 -0.267 0.000 1.153 1186 A CA 0.842 52.791 52.037 -0.147 0.000 0.813 1186 A CB 0.308 19.214 19.000 -0.157 0.000 1.081 1186 A HN 1.821 nan 8.150 nan 0.000 0.507 1187 N N 0.178 118.733 118.700 -0.242 0.000 3.308 1187 N HA 0.186 4.924 4.740 -0.003 0.000 0.276 1187 N C 0.642 176.249 175.510 0.162 0.000 1.533 1187 N CA -0.291 52.737 53.050 -0.036 0.000 0.878 1187 N CB 0.094 38.645 38.487 0.106 0.000 1.566 1187 N HN 0.649 nan 8.380 nan 0.000 0.546 1188 W N -0.116 121.292 121.300 0.179 0.000 2.350 1188 W HA -0.001 4.657 4.660 -0.003 0.000 0.289 1188 W C 0.503 177.067 176.519 0.075 0.000 1.215 1188 W CA 0.953 58.395 57.345 0.162 0.000 1.236 1188 W CB -0.596 28.894 29.460 0.049 0.000 1.130 1188 W HN 0.462 nan 8.180 nan 0.000 0.541 1189 R N -0.338 119.701 120.500 -0.768 0.000 2.275 1189 R HA -0.003 4.336 4.340 -0.003 0.000 0.199 1189 R C 0.063 175.866 176.300 -0.827 0.000 0.989 1189 R CA 0.657 56.152 56.100 -1.009 0.000 1.016 1189 R CB -0.203 29.301 30.300 -1.326 0.000 0.918 1189 R HN 0.200 nan 8.270 nan 0.000 0.473 1190 H N -0.698 118.304 119.070 -0.115 0.000 2.439 1190 H HA 0.193 4.747 4.556 -0.003 0.000 0.228 1190 H C -2.181 173.172 175.328 0.043 0.000 1.423 1190 H CA -1.997 54.026 56.048 -0.041 0.000 1.386 1190 H CB 1.435 31.153 29.762 -0.073 0.000 1.641 1190 H HN -0.048 nan 8.280 nan 0.000 0.508 1191 P HA -0.073 nan 4.420 nan 0.000 0.225 1191 P C 0.725 178.280 177.300 0.426 0.000 1.148 1191 P CA 1.137 64.476 63.100 0.397 0.000 0.779 1191 P CB 0.547 32.451 31.700 0.339 0.000 0.780 1192 E N -1.366 118.994 120.200 0.266 0.000 2.538 1192 E HA 0.436 4.784 4.350 -0.003 0.000 0.207 1192 E C 0.776 177.463 176.600 0.146 0.000 1.002 1192 E CA 0.053 56.589 56.400 0.227 0.000 0.952 1192 E CB 0.447 30.255 29.700 0.180 0.000 1.031 1192 E HN 0.100 nan 8.360 nan 0.000 0.476 1193 G N 0.698 109.565 108.800 0.111 0.000 2.354 1193 G HA2 -0.116 3.843 3.960 -0.003 0.000 0.582 1193 G HA3 -0.116 3.843 3.960 -0.003 0.000 0.582 1193 G C -2.372 172.534 174.900 0.011 0.000 1.316 1193 G CA -0.595 44.532 45.100 0.046 0.000 0.995 1193 G HN -0.160 nan 8.290 nan 0.000 0.573 1194 P HA 0.056 nan 4.420 nan 0.000 0.225 1194 P C 0.513 177.695 177.300 -0.196 0.000 1.148 1194 P CA 1.338 64.278 63.100 -0.267 0.000 0.779 1194 P CB 0.162 31.736 31.700 -0.210 0.000 0.780 1195 D N -0.472 119.897 120.400 -0.052 0.000 2.349 1195 D HA 0.032 4.670 4.640 -0.003 0.000 0.214 1195 D C 1.014 177.353 176.300 0.064 0.000 1.063 1195 D CA 0.373 54.373 54.000 -0.001 0.000 0.847 1195 D CB 0.372 41.170 40.800 -0.004 0.000 0.933 1195 D HN 0.283 nan 8.370 nan 0.000 0.513 1196 S N -0.617 115.154 115.700 0.120 0.000 2.713 1196 S HA 0.609 5.077 4.470 -0.003 0.000 0.283 1196 S C 0.106 174.841 174.600 0.225 0.000 1.161 1196 S CA -0.474 57.823 58.200 0.162 0.000 0.999 1196 S CB 2.849 66.146 63.200 0.161 0.000 1.039 1196 S HN -0.034 nan 8.310 nan 0.000 0.548 1197 T N -0.776 113.879 114.554 0.168 0.000 2.843 1197 T HA 0.495 4.843 4.350 -0.003 0.000 0.302 1197 T C 0.070 174.742 174.700 -0.046 0.000 1.232 1197 T CA -0.622 61.515 62.100 0.061 0.000 1.009 1197 T CB 0.961 69.893 68.868 0.107 0.000 1.254 1197 T HN 0.867 nan 8.240 nan 0.000 0.504 1198 I N 1.789 122.256 120.570 -0.171 0.000 3.941 1198 I HA 0.416 4.585 4.170 -0.003 0.000 0.335 1198 I C 1.630 177.601 176.117 -0.244 0.000 1.402 1198 I CA -0.098 61.052 61.300 -0.250 0.000 1.112 1198 I CB -0.048 37.864 38.000 -0.145 0.000 1.043 1198 I HN 0.439 nan 8.210 nan 0.000 0.395 1199 L N 2.025 123.172 121.223 -0.128 0.000 2.131 1199 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 1199 L C 2.777 179.628 176.870 -0.031 0.000 1.092 1199 L CA 1.423 56.242 54.840 -0.036 0.000 0.759 1199 L CB -0.442 41.639 42.059 0.037 0.000 0.903 1199 L HN 0.576 nan 8.230 nan 0.000 0.435 1200 H N -0.295 118.756 119.070 -0.032 0.000 2.539 1200 H HA 0.077 4.631 4.556 -0.003 0.000 0.269 1200 H C 0.358 175.642 175.328 -0.073 0.000 0.980 1200 H CA -0.049 55.977 56.048 -0.037 0.000 1.152 1200 H CB -0.020 29.719 29.762 -0.039 0.000 1.407 1200 H HN 0.445 nan 8.280 nan 0.000 0.564 1201 R N 0.573 120.780 120.500 -0.489 0.000 2.718 1201 R HA 0.293 4.631 4.340 -0.003 0.000 0.307 1201 R C -2.492 173.717 176.300 -0.151 0.000 1.244 1201 R CA -1.337 54.487 56.100 -0.459 0.000 1.348 1201 R CB 0.491 30.241 30.300 -0.917 0.000 1.304 1201 R HN 0.041 nan 8.270 nan 0.000 0.663 1202 P HA -0.155 nan 4.420 nan 0.000 0.221 1202 P C -0.030 177.342 177.300 0.119 0.000 1.150 1202 P CA 1.285 64.420 63.100 0.059 0.000 0.800 1202 P CB 0.221 31.958 31.700 0.062 0.000 0.787 1203 D N -2.374 118.119 120.400 0.155 0.000 2.340 1203 D HA -0.036 4.603 4.640 -0.003 0.000 0.217 1203 D C 0.621 176.957 176.300 0.060 0.000 1.081 1203 D CA -0.173 53.903 54.000 0.125 0.000 0.842 1203 D CB -1.181 39.698 40.800 0.130 0.000 0.934 1203 D HN 0.275 nan 8.370 nan 0.000 0.511 1204 H N 1.150 120.186 119.070 -0.056 0.000 2.547 1204 H HA 0.215 4.769 4.556 -0.003 0.000 0.362 1204 H C -1.982 173.318 175.328 -0.047 0.000 1.181 1204 H CA -1.679 54.329 56.048 -0.067 0.000 1.376 1204 H CB 1.005 30.742 29.762 -0.041 0.000 1.488 1204 H HN 0.016 nan 8.280 nan 0.000 0.583 1205 P HA -0.079 nan 4.420 nan 0.000 0.268 1205 P C 0.122 177.456 177.300 0.056 0.000 1.205 1205 P CA 0.102 63.208 63.100 0.009 0.000 0.771 1205 P CB 0.889 32.603 31.700 0.023 0.000 0.858 1206 V N 4.836 124.741 119.914 -0.014 0.000 2.655 1206 V HA 0.073 4.192 4.120 -0.003 0.000 0.300 1206 V C 0.291 176.410 176.094 0.042 0.000 1.044 1206 V CA 0.451 62.750 62.300 -0.002 0.000 1.095 1206 V CB -0.322 31.358 31.823 -0.238 0.000 0.952 1206 V HN 0.316 nan 8.190 nan 0.000 0.485 1207 L N 5.485 126.787 121.223 0.131 0.000 2.256 1207 L HA 0.671 5.009 4.340 -0.003 0.000 0.261 1207 L C 0.343 177.345 176.870 0.220 0.000 1.022 1207 L CA -1.169 53.748 54.840 0.128 0.000 0.828 1207 L CB 1.443 43.552 42.059 0.083 0.000 1.374 1207 L HN 0.735 nan 8.230 nan 0.000 0.436 1208 H N -1.105 118.129 119.070 0.274 0.000 2.862 1208 H HA -0.109 4.446 4.556 -0.003 0.000 0.290 1208 H C -0.606 174.892 175.328 0.284 0.000 1.211 1208 H CA 0.711 56.934 56.048 0.292 0.000 1.140 1208 H CB -1.819 28.126 29.762 0.304 0.000 1.341 1208 H HN 0.317 nan 8.280 nan 0.000 0.392 1209 V N -0.531 119.582 119.914 0.333 0.000 2.398 1209 V HA 0.641 4.759 4.120 -0.003 0.000 0.286 1209 V C 0.968 177.347 176.094 0.474 0.000 1.026 1209 V CA -0.241 62.238 62.300 0.299 0.000 0.868 1209 V CB 2.076 33.992 31.823 0.155 0.000 0.982 1209 V HN 0.388 nan 8.190 nan 0.000 0.443 1210 S N 3.446 119.366 115.700 0.366 0.000 2.661 1210 S HA 0.260 4.729 4.470 -0.003 0.000 0.265 1210 S C 0.489 174.979 174.600 -0.182 0.000 1.225 1210 S CA -0.027 58.370 58.200 0.328 0.000 0.986 1210 S CB 0.733 64.090 63.200 0.261 0.000 1.008 1210 S HN 1.017 nan 8.310 nan 0.000 0.565 1211 W N 1.418 122.087 121.300 -1.052 0.000 2.358 1211 W HA -0.085 4.573 4.660 -0.003 0.000 0.303 1211 W C 1.905 178.007 176.519 -0.696 0.000 1.208 1211 W CA 1.691 58.129 57.345 -1.512 0.000 1.274 1211 W CB -0.418 28.085 29.460 -1.596 0.000 1.138 1211 W HN 0.701 nan 8.180 nan 0.000 0.515 1212 N N 0.519 119.172 118.700 -0.079 0.000 2.166 1212 N HA -0.185 4.553 4.740 -0.003 0.000 0.186 1212 N C 1.087 176.511 175.510 -0.142 0.000 1.019 1212 N CA 1.880 54.899 53.050 -0.051 0.000 0.856 1212 N CB -0.788 37.778 38.487 0.133 0.000 0.993 1212 N HN 0.241 nan 8.380 nan 0.000 0.426 1213 D N 1.255 121.638 120.400 -0.028 0.000 2.117 1213 D HA -0.063 4.575 4.640 -0.003 0.000 0.197 1213 D C 1.888 178.023 176.300 -0.274 0.000 0.987 1213 D CA 0.918 54.962 54.000 0.074 0.000 0.829 1213 D CB -0.279 40.715 40.800 0.323 0.000 0.961 1213 D HN 0.213 nan 8.370 nan 0.000 0.460 1214 A N 0.766 123.211 122.820 -0.625 0.000 1.902 1214 A HA -0.124 4.195 4.320 -0.003 0.000 0.217 1214 A C 2.553 179.643 177.584 -0.824 0.000 1.181 1214 A CA 1.148 52.441 52.037 -1.240 0.000 0.623 1214 A CB -0.746 17.409 19.000 -1.408 0.000 0.818 1214 A HN 0.140 nan 8.150 nan 0.000 0.443 1215 V N -0.078 119.364 119.914 -0.787 0.000 2.343 1215 V HA -0.254 3.865 4.120 -0.003 0.000 0.247 1215 V C 3.058 178.902 176.094 -0.418 0.000 1.051 1215 V CA 1.900 63.822 62.300 -0.632 0.000 1.036 1215 V CB -1.268 30.074 31.823 -0.802 0.000 0.654 1215 V HN 0.624 nan 8.190 nan 0.000 0.451 1216 A N -0.684 121.887 122.820 -0.415 0.000 1.883 1216 A HA -0.301 4.017 4.320 -0.003 0.000 0.217 1216 A C 2.172 179.421 177.584 -0.558 0.000 1.186 1216 A CA 2.324 54.125 52.037 -0.392 0.000 0.624 1216 A CB -0.869 17.807 19.000 -0.540 0.000 0.822 1216 A HN 0.645 nan 8.150 nan 0.000 0.444 1217 Y N 0.258 119.993 120.300 -0.942 0.000 2.070 1217 Y HA -0.316 4.233 4.550 -0.003 0.000 0.280 1217 Y C 2.664 178.349 175.900 -0.358 0.000 1.148 1217 Y CA 1.835 59.238 58.100 -1.160 0.000 1.125 1217 Y CB -0.867 37.218 38.460 -0.625 0.000 0.975 1217 Y HN 0.380 nan 8.280 nan 0.000 0.492 1218 c N -0.106 118.464 118.600 -0.049 0.000 2.429 1218 c HA -0.184 4.384 4.570 -0.003 0.000 0.277 1218 c C 2.616 176.634 174.090 -0.120 0.000 1.262 1218 c CA 1.794 58.144 56.329 0.034 0.000 1.733 1218 c CB -1.448 41.119 42.510 0.094 0.000 2.010 1218 c HN 0.689 nan 8.230 nan 0.000 0.483 1219 T N -0.516 113.945 114.554 -0.154 0.000 2.777 1219 T HA -0.227 4.121 4.350 -0.003 0.000 0.266 1219 T C 1.439 176.078 174.700 -0.102 0.000 1.040 1219 T CA 1.547 63.576 62.100 -0.118 0.000 1.141 1219 T CB -0.410 68.396 68.868 -0.103 0.000 0.868 1219 T HN 0.803 nan 8.240 nan 0.000 0.444 1220 W N 2.467 123.577 121.300 -0.317 0.000 2.321 1220 W HA -0.099 4.559 4.660 -0.003 0.000 0.306 1220 W C 2.291 178.643 176.519 -0.278 0.000 1.217 1220 W CA 1.066 58.257 57.345 -0.257 0.000 1.257 1220 W CB -0.405 28.913 29.460 -0.237 0.000 1.145 1220 W HN 0.206 nan 8.180 nan 0.000 0.509 1221 A N 0.162 122.731 122.820 -0.419 0.000 2.235 1221 A HA 0.334 4.653 4.320 -0.003 0.000 0.208 1221 A C 1.738 179.108 177.584 -0.357 0.000 1.172 1221 A CA 1.124 52.830 52.037 -0.551 0.000 0.786 1221 A CB -1.302 17.483 19.000 -0.358 0.000 0.804 1221 A HN 1.050 nan 8.150 nan 0.000 0.479 1222 G N -0.874 107.760 108.800 -0.278 0.000 2.147 1222 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.244 1222 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.244 1222 G C 0.170 175.008 174.900 -0.102 0.000 1.005 1222 G CA 0.847 45.839 45.100 -0.181 0.000 0.713 1222 G HN 0.639 nan 8.290 nan 0.000 0.515 1223 K N -1.073 119.283 120.400 -0.075 0.000 2.149 1223 K HA 0.863 5.181 4.320 -0.003 0.000 0.241 1223 K C 0.479 177.077 176.600 -0.002 0.000 1.083 1223 K CA -0.873 55.412 56.287 -0.002 0.000 0.885 1223 K CB 1.316 33.846 32.500 0.050 0.000 1.374 1223 K HN 0.469 nan 8.250 nan 0.000 0.511 1224 R N -0.432 120.092 120.500 0.041 0.000 2.752 1224 R HA 0.440 4.778 4.340 -0.003 0.000 0.271 1224 R C -1.230 175.099 176.300 0.048 0.000 1.026 1224 R CA -0.955 55.148 56.100 0.005 0.000 0.901 1224 R CB 0.350 30.652 30.300 0.004 0.000 1.243 1224 R HN 0.312 nan 8.270 nan 0.000 0.463 1225 L N 1.872 123.083 121.223 -0.020 0.000 2.452 1225 L HA 0.392 4.730 4.340 -0.003 0.000 0.267 1225 L C -1.782 175.159 176.870 0.118 0.000 1.188 1225 L CA -1.925 52.948 54.840 0.056 0.000 0.821 1225 L CB 0.707 42.727 42.059 -0.064 0.000 1.102 1225 L HN 0.501 nan 8.230 nan 0.000 0.470 1226 P HA 0.104 nan 4.420 nan 0.000 0.277 1226 P C -0.574 176.836 177.300 0.182 0.000 1.240 1226 P CA -0.459 62.762 63.100 0.201 0.000 0.798 1226 P CB 0.715 32.628 31.700 0.354 0.000 0.979 1227 T N -2.265 112.350 114.554 0.103 0.000 2.766 1227 T HA 0.043 4.391 4.350 -0.003 0.000 0.295 1227 T C 1.261 176.091 174.700 0.217 0.000 1.024 1227 T CA -0.272 61.905 62.100 0.128 0.000 1.018 1227 T CB 0.514 69.420 68.868 0.062 0.000 1.002 1227 T HN 0.536 nan 8.240 nan 0.000 0.532 1228 E N 0.479 120.800 120.200 0.203 0.000 2.077 1228 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 1228 E C 2.307 179.090 176.600 0.306 0.000 0.989 1228 E CA 1.147 57.691 56.400 0.240 0.000 0.800 1228 E CB -0.537 29.262 29.700 0.165 0.000 0.746 1228 E HN 0.806 nan 8.360 nan 0.000 0.452 1229 A N 1.065 124.029 122.820 0.240 0.000 1.898 1229 A HA -0.213 4.106 4.320 -0.003 0.000 0.216 1229 A C 1.926 179.692 177.584 0.303 0.000 1.181 1229 A CA 1.586 53.816 52.037 0.323 0.000 0.620 1229 A CB -0.508 18.638 19.000 0.244 0.000 0.819 1229 A HN 0.309 nan 8.150 nan 0.000 0.442 1230 E N -1.536 118.764 120.200 0.168 0.000 2.058 1230 E HA -0.273 4.076 4.350 -0.003 0.000 0.194 1230 E C 1.777 178.555 176.600 0.298 0.000 0.997 1230 E CA 1.507 57.971 56.400 0.106 0.000 0.801 1230 E CB -0.278 29.266 29.700 -0.260 0.000 0.746 1230 E HN 0.834 nan 8.360 nan 0.000 0.450 1231 W N 1.865 123.263 121.300 0.163 0.000 2.333 1231 W HA -0.238 4.420 4.660 -0.003 0.000 0.316 1231 W C 2.311 178.910 176.519 0.134 0.000 1.215 1231 W CA 2.002 59.453 57.345 0.176 0.000 1.278 1231 W CB 0.001 29.569 29.460 0.180 0.000 1.154 1231 W HN 0.052 nan 8.180 nan 0.000 0.486 1232 E N -1.145 119.375 120.200 0.533 0.000 2.072 1232 E HA -0.334 4.014 4.350 -0.003 0.000 0.191 1232 E C 2.163 178.752 176.600 -0.018 0.000 0.985 1232 E CA 1.541 58.175 56.400 0.388 0.000 0.801 1232 E CB -0.756 29.239 29.700 0.492 0.000 0.750 1232 E HN 0.394 nan 8.360 nan 0.000 0.452 1233 Y N 1.334 121.354 120.300 -0.466 0.000 2.114 1233 Y HA -0.253 4.295 4.550 -0.003 0.000 0.282 1233 Y C 2.375 178.109 175.900 -0.276 0.000 1.165 1233 Y CA 1.991 59.544 58.100 -0.912 0.000 1.148 1233 Y CB -0.599 37.288 38.460 -0.954 0.000 0.972 1233 Y HN 0.005 nan 8.280 nan 0.000 0.504 1234 S N -1.021 114.562 115.700 -0.195 0.000 2.368 1234 S HA -0.250 4.218 4.470 -0.003 0.000 0.224 1234 S C 2.330 176.750 174.600 -0.300 0.000 1.029 1234 S CA 1.183 59.267 58.200 -0.192 0.000 0.988 1234 S CB -1.197 61.908 63.200 -0.159 0.000 0.838 1234 S HN 0.747 nan 8.310 nan 0.000 0.462 1235 c N 2.572 120.877 118.600 -0.491 0.000 2.401 1235 c HA -0.069 4.499 4.570 -0.003 0.000 0.276 1235 c C 2.670 176.564 174.090 -0.327 0.000 1.233 1235 c CA 1.000 57.023 56.329 -0.510 0.000 1.753 1235 c CB -1.244 40.892 42.510 -0.624 0.000 2.029 1235 c HN 0.512 nan 8.230 nan 0.000 0.478 1236 R N 0.050 120.376 120.500 -0.290 0.000 2.237 1236 R HA 0.073 4.411 4.340 -0.003 0.000 0.219 1236 R C 1.710 177.770 176.300 -0.401 0.000 1.080 1236 R CA 0.886 56.829 56.100 -0.261 0.000 0.995 1236 R CB -0.528 29.687 30.300 -0.141 0.000 0.875 1236 R HN 0.709 nan 8.270 nan 0.000 0.462 1237 G N 0.148 108.545 108.800 -0.673 0.000 2.305 1237 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.287 1237 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.287 1237 G C 0.742 174.979 174.900 -1.105 0.000 1.036 1237 G CA 0.592 45.008 45.100 -1.139 0.000 0.887 1237 G HN 0.610 nan 8.290 nan 0.000 0.505 1238 G N -2.197 106.066 108.800 -0.895 0.000 2.179 1238 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.260 1238 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.260 1238 G C 0.385 175.199 174.900 -0.143 0.000 0.977 1238 G CA 0.597 45.478 45.100 -0.364 0.000 0.641 1238 G HN 1.341 nan 8.290 nan 0.000 0.533 1239 L N -0.079 121.054 121.223 -0.150 0.000 2.344 1239 L HA 0.660 4.998 4.340 -0.003 0.000 0.272 1239 L C 0.447 177.345 176.870 0.047 0.000 1.035 1239 L CA -1.313 53.500 54.840 -0.045 0.000 0.807 1239 L CB 1.435 43.441 42.059 -0.089 0.000 1.237 1239 L HN 0.267 nan 8.230 nan 0.000 0.442 1240 H N 2.841 121.902 119.070 -0.016 0.000 2.488 1240 H HA 0.250 4.804 4.556 -0.003 0.000 0.322 1240 H C -0.010 175.307 175.328 -0.018 0.000 1.078 1240 H CA -0.285 55.772 56.048 0.015 0.000 1.260 1240 H CB 0.616 30.392 29.762 0.022 0.000 1.425 1240 H HN 0.540 nan 8.280 nan 0.000 0.471 1241 N N 2.959 121.351 118.700 -0.513 0.000 2.735 1241 N HA -0.198 4.540 4.740 -0.003 0.000 0.248 1241 N C -0.888 174.453 175.510 -0.281 0.000 1.083 1241 N CA 0.569 53.335 53.050 -0.473 0.000 0.703 1241 N CB -0.607 37.473 38.487 -0.678 0.000 1.005 1241 N HN 0.593 nan 8.380 nan 0.000 0.550 1242 R N 0.141 120.499 120.500 -0.238 0.000 2.573 1242 R HA 0.371 4.709 4.340 -0.003 0.000 0.272 1242 R C 1.826 177.901 176.300 -0.376 0.000 1.009 1242 R CA -0.769 55.171 56.100 -0.267 0.000 1.059 1242 R CB 0.353 30.513 30.300 -0.233 0.000 1.112 1242 R HN 0.075 nan 8.270 nan 0.000 0.517 1243 L N 0.545 121.432 121.223 -0.559 0.000 2.027 1243 L HA -0.024 4.314 4.340 -0.003 0.000 0.206 1243 L C 0.168 176.490 176.870 -0.913 0.000 1.074 1243 L CA 1.595 55.900 54.840 -0.892 0.000 0.745 1243 L CB -0.130 41.037 42.059 -1.487 0.000 0.898 1243 L HN 0.296 nan 8.230 nan 0.000 0.433 1244 F N -2.203 117.439 119.950 -0.513 0.000 2.598 1244 F HA 0.380 4.906 4.527 -0.003 0.000 0.327 1244 F C -1.579 173.740 175.800 -0.801 0.000 1.057 1244 F CA -2.663 54.819 58.000 -0.864 0.000 0.957 1244 F CB -0.431 37.550 39.000 -1.699 0.000 1.278 1244 F HN -0.398 nan 8.300 nan 0.000 0.484 1245 P HA -0.159 nan 4.420 nan 0.000 0.218 1245 P C 0.718 177.956 177.300 -0.102 0.000 1.146 1245 P CA 1.931 64.891 63.100 -0.234 0.000 0.813 1245 P CB -0.086 31.601 31.700 -0.022 0.000 0.778 1246 W N -2.327 119.006 121.300 0.055 0.000 3.177 1246 W HA 0.605 5.264 4.660 -0.003 0.000 0.309 1246 W C 0.550 177.056 176.519 -0.022 0.000 1.224 1246 W CA 0.429 57.776 57.345 0.004 0.000 1.718 1246 W CB -0.147 29.300 29.460 -0.022 0.000 1.078 1246 W HN 0.006 nan 8.180 nan 0.000 0.618 1247 G N 1.000 109.688 108.800 -0.187 0.000 2.260 1247 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.250 1247 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.250 1247 G C -0.081 174.743 174.900 -0.128 0.000 1.340 1247 G CA -0.011 45.041 45.100 -0.081 0.000 1.056 1247 G HN -0.043 nan 8.290 nan 0.000 0.471 1248 N N 0.203 118.901 118.700 -0.004 0.000 2.220 1248 N HA 0.166 4.904 4.740 -0.003 0.000 0.195 1248 N C 0.105 175.749 175.510 0.223 0.000 1.123 1248 N CA 0.323 53.350 53.050 -0.037 0.000 0.874 1248 N CB 0.555 38.999 38.487 -0.072 0.000 0.995 1248 N HN 0.281 nan 8.380 nan 0.000 0.498 1249 K N 1.269 121.864 120.400 0.325 0.000 2.172 1249 K HA 0.135 4.453 4.320 -0.003 0.000 0.276 1249 K C 1.002 177.899 176.600 0.494 0.000 1.013 1249 K CA -0.470 56.011 56.287 0.323 0.000 0.913 1249 K CB 2.251 34.847 32.500 0.161 0.000 1.055 1249 K HN -0.080 nan 8.250 nan 0.000 0.461 1250 L N 2.859 124.298 121.223 0.360 0.000 2.056 1250 L HA -0.145 4.193 4.340 -0.003 0.000 0.207 1250 L C 0.388 177.261 176.870 0.004 0.000 1.078 1250 L CA 2.002 56.926 54.840 0.141 0.000 0.749 1250 L CB 0.006 42.115 42.059 0.083 0.000 0.901 1250 L HN 0.590 nan 8.230 nan 0.000 0.433 1251 Q N 1.299 121.063 119.800 -0.059 0.000 2.788 1251 Q HA 0.309 4.647 4.340 -0.003 0.000 0.261 1251 Q C -2.336 173.556 176.000 -0.181 0.000 1.029 1251 Q CA -2.171 53.510 55.803 -0.203 0.000 0.848 1251 Q CB 0.896 29.486 28.738 -0.246 0.000 1.185 1251 Q HN 0.202 nan 8.270 nan 0.000 0.482 1252 P HA -0.060 nan 4.420 nan 0.000 0.267 1252 P C -0.527 176.674 177.300 -0.164 0.000 1.205 1252 P CA 0.219 63.170 63.100 -0.248 0.000 0.765 1252 P CB 0.610 32.024 31.700 -0.477 0.000 0.828 1253 K N 2.305 122.658 120.400 -0.079 0.000 3.088 1253 K HA -0.208 4.110 4.320 -0.003 0.000 0.273 1253 K C 1.000 177.580 176.600 -0.033 0.000 1.111 1253 K CA 0.771 57.036 56.287 -0.035 0.000 0.803 1253 K CB -2.397 30.098 32.500 -0.008 0.000 1.226 1253 K HN 0.926 nan 8.250 nan 0.000 0.485 1254 G N -0.052 108.711 108.800 -0.061 0.000 2.155 1254 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.257 1254 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.257 1254 G C -0.179 174.667 174.900 -0.090 0.000 0.983 1254 G CA 0.774 45.831 45.100 -0.072 0.000 0.676 1254 G HN 0.443 nan 8.290 nan 0.000 0.528 1255 Q N -0.025 119.732 119.800 -0.071 0.000 2.274 1255 Q HA 0.453 4.791 4.340 -0.003 0.000 0.260 1255 Q C -0.143 175.825 176.000 -0.054 0.000 0.974 1255 Q CA -0.909 54.895 55.803 0.002 0.000 0.876 1255 Q CB 1.191 30.019 28.738 0.150 0.000 1.297 1255 Q HN 0.479 nan 8.270 nan 0.000 0.446 1256 H N 1.593 120.721 119.070 0.097 0.000 2.803 1256 H HA -0.001 4.553 4.556 -0.003 0.000 0.330 1256 H C -0.364 175.009 175.328 0.075 0.000 1.057 1256 H CA 0.677 56.766 56.048 0.069 0.000 1.458 1256 H CB 0.690 30.546 29.762 0.157 0.000 1.470 1256 H HN 0.713 nan 8.280 nan 0.000 0.560 1257 Y N 0.496 120.554 120.300 -0.403 0.000 2.481 1257 Y HA 0.388 4.936 4.550 -0.003 0.000 0.247 1257 Y C 0.648 176.114 175.900 -0.723 0.000 1.151 1257 Y CA 0.107 57.771 58.100 -0.728 0.000 1.238 1257 Y CB 1.020 38.380 38.460 -1.834 0.000 1.179 1257 Y HN 0.696 nan 8.280 nan 0.000 0.524 1258 A N -0.222 122.151 122.820 -0.745 0.000 2.608 1258 A HA 0.480 4.798 4.320 -0.003 0.000 0.292 1258 A C -1.518 175.448 177.584 -1.031 0.000 1.066 1258 A CA -0.866 50.681 52.037 -0.817 0.000 0.676 1258 A CB 0.688 19.587 19.000 -0.169 0.000 1.277 1258 A HN -0.011 nan 8.150 nan 0.000 0.413 1259 N N 1.063 119.278 118.700 -0.808 0.000 2.521 1259 N HA 0.527 5.265 4.740 -0.003 0.000 0.236 1259 N C -0.253 175.186 175.510 -0.118 0.000 1.067 1259 N CA -0.098 52.741 53.050 -0.352 0.000 0.939 1259 N CB -0.303 38.126 38.487 -0.097 0.000 1.201 1259 N HN 0.714 nan 8.380 nan 0.000 0.511 1260 I N -1.662 118.845 120.570 -0.106 0.000 3.690 1260 I HA 0.668 4.836 4.170 -0.003 0.000 0.280 1260 I C -0.677 175.534 176.117 0.158 0.000 1.145 1260 I CA -1.164 60.123 61.300 -0.021 0.000 1.144 1260 I CB 1.296 39.121 38.000 -0.292 0.000 1.378 1260 I HN 0.181 nan 8.210 nan 0.000 0.478 1261 W N 2.022 123.348 121.300 0.044 0.000 2.417 1261 W HA 0.514 5.172 4.660 -0.002 0.000 0.317 1261 W C -1.518 175.129 176.519 0.213 0.000 1.121 1261 W CA -0.098 57.344 57.345 0.163 0.000 1.208 1261 W CB 1.828 31.430 29.460 0.236 0.000 1.253 1261 W HN 0.569 nan 8.180 nan 0.000 0.533 1262 Q N 2.808 122.662 119.800 0.091 0.000 2.365 1262 Q HA 0.719 5.057 4.340 -0.003 0.000 0.269 1262 Q C 0.267 176.286 176.000 0.032 0.000 1.061 1262 Q CA 0.112 56.030 55.803 0.191 0.000 0.816 1262 Q CB 2.099 30.883 28.738 0.077 0.000 1.325 1262 Q HN 0.814 nan 8.270 nan 0.000 0.446 1263 G N 1.059 109.985 108.800 0.209 0.000 2.378 1263 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.198 1263 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.198 1263 G C -1.338 173.684 174.900 0.203 0.000 1.223 1263 G CA -0.644 44.553 45.100 0.163 0.000 1.088 1263 G HN 0.656 nan 8.290 nan 0.000 0.530 1264 E N -0.096 120.257 120.200 0.256 0.000 2.073 1264 E HA 0.565 4.913 4.350 -0.003 0.000 0.269 1264 E C -0.824 175.857 176.600 0.135 0.000 0.917 1264 E CA -0.828 55.634 56.400 0.104 0.000 0.757 1264 E CB 0.482 30.207 29.700 0.043 0.000 1.111 1264 E HN 0.540 nan 8.360 nan 0.000 0.410 1265 F N 6.775 126.498 119.950 -0.378 0.000 2.443 1265 F HA 0.328 4.853 4.527 -0.003 0.000 0.353 1265 F C -1.552 173.814 175.800 -0.722 0.000 1.101 1265 F CA -1.790 55.646 58.000 -0.939 0.000 1.226 1265 F CB 1.197 39.188 39.000 -1.682 0.000 1.140 1265 F HN 0.435 nan 8.300 nan 0.000 0.557 1266 P HA 0.013 nan 4.420 nan 0.000 0.267 1266 P C 0.982 178.036 177.300 -0.410 0.000 1.289 1266 P CA 0.567 62.623 63.100 -1.740 0.000 0.866 1266 P CB 0.162 30.758 31.700 -1.841 0.000 1.309 1267 V N -2.672 117.130 119.914 -0.186 0.000 2.488 1267 V HA 0.127 4.245 4.120 -0.003 0.000 0.246 1267 V C 0.650 176.803 176.094 0.097 0.000 1.046 1267 V CA 1.251 63.532 62.300 -0.032 0.000 1.053 1267 V CB -1.466 30.327 31.823 -0.050 0.000 0.679 1267 V HN -0.000 nan 8.190 nan 0.000 0.458 1268 T N 2.550 117.241 114.554 0.229 0.000 3.050 1268 T HA 0.377 4.725 4.350 -0.003 0.000 0.310 1268 T C -1.025 173.713 174.700 0.063 0.000 0.978 1268 T CA -0.222 61.949 62.100 0.118 0.000 1.013 1268 T CB 1.059 69.959 68.868 0.052 0.000 1.000 1268 T HN 0.386 nan 8.240 nan 0.000 0.447 1269 N N 1.988 120.461 118.700 -0.378 0.000 2.469 1269 N HA 0.202 4.940 4.740 -0.003 0.000 0.253 1269 N C 1.322 176.551 175.510 -0.468 0.000 0.970 1269 N CA -0.441 52.015 53.050 -0.989 0.000 0.940 1269 N CB 1.603 39.167 38.487 -1.538 0.000 1.128 1269 N HN 0.661 nan 8.380 nan 0.000 0.503 1270 T N 0.211 114.559 114.554 -0.344 0.000 3.055 1270 T HA 0.114 4.462 4.350 -0.003 0.000 0.265 1270 T C 1.261 175.847 174.700 -0.190 0.000 1.111 1270 T CA 0.634 62.620 62.100 -0.190 0.000 1.118 1270 T CB -0.386 68.417 68.868 -0.108 0.000 0.909 1270 T HN 0.648 nan 8.240 nan 0.000 0.501 1271 G N 1.524 110.181 108.800 -0.238 0.000 2.179 1271 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.257 1271 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.257 1271 G C 0.490 175.282 174.900 -0.180 0.000 1.010 1271 G CA 0.677 45.660 45.100 -0.194 0.000 0.736 1271 G HN 0.653 nan 8.290 nan 0.000 0.513 1272 E N 0.552 120.652 120.200 -0.166 0.000 2.085 1272 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 1272 E C 2.013 178.459 176.600 -0.256 0.000 0.994 1272 E CA 1.663 57.978 56.400 -0.142 0.000 0.801 1272 E CB -0.141 29.528 29.700 -0.052 0.000 0.743 1272 E HN 0.618 nan 8.360 nan 0.000 0.453 1273 D N -1.444 118.701 120.400 -0.426 0.000 2.363 1273 D HA 0.014 4.652 4.640 -0.003 0.000 0.226 1273 D C 1.213 177.481 176.300 -0.054 0.000 1.020 1273 D CA 0.934 54.660 54.000 -0.457 0.000 0.892 1273 D CB 0.268 40.767 40.800 -0.501 0.000 0.900 1273 D HN 0.368 nan 8.370 nan 0.000 0.531 1274 G N -1.248 107.411 108.800 -0.235 0.000 2.195 1274 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.224 1274 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.224 1274 G C -0.114 174.123 174.900 -1.105 0.000 0.990 1274 G CA -0.123 44.613 45.100 -0.607 0.000 0.639 1274 G HN 0.278 nan 8.290 nan 0.000 0.514 1275 F N 0.192 120.132 119.950 -0.018 0.000 2.607 1275 F HA 0.515 5.041 4.527 -0.003 0.000 0.322 1275 F C 0.899 176.661 175.800 -0.063 0.000 1.176 1275 F CA -0.790 57.202 58.000 -0.014 0.000 0.977 1275 F CB 1.561 40.588 39.000 0.045 0.000 1.242 1275 F HN -0.030 nan 8.300 nan 0.000 0.465 1276 Q N 1.843 121.661 119.800 0.030 0.000 2.033 1276 Q HA 0.136 4.474 4.340 -0.003 0.000 0.196 1276 Q C 1.598 177.552 176.000 -0.076 0.000 0.970 1276 Q CA 1.114 56.889 55.803 -0.045 0.000 0.828 1276 Q CB 0.078 28.767 28.738 -0.083 0.000 0.895 1276 Q HN 0.903 nan 8.270 nan 0.000 0.440 1277 G N 0.545 109.236 108.800 -0.180 0.000 2.783 1277 G HA2 0.161 4.119 3.960 -0.003 0.000 0.182 1277 G HA3 0.161 4.119 3.960 -0.003 0.000 0.182 1277 G C -0.016 174.541 174.900 -0.572 0.000 1.516 1277 G CA 0.113 44.801 45.100 -0.686 0.000 1.079 1277 G HN 0.324 nan 8.290 nan 0.000 0.573 1278 T N -1.947 112.389 114.554 -0.363 0.000 2.802 1278 T HA 0.532 4.880 4.350 -0.003 0.000 0.305 1278 T C 0.175 174.843 174.700 -0.054 0.000 1.053 1278 T CA 0.206 62.279 62.100 -0.046 0.000 1.058 1278 T CB 1.167 70.131 68.868 0.159 0.000 0.988 1278 T HN 1.039 nan 8.240 nan 0.000 0.539 1279 A N 1.823 124.367 122.820 -0.460 0.000 2.322 1279 A HA 0.796 5.114 4.320 -0.003 0.000 0.327 1279 A C -2.714 174.179 177.584 -1.152 0.000 1.134 1279 A CA -2.511 48.842 52.037 -1.140 0.000 0.831 1279 A CB 0.395 18.525 19.000 -1.451 0.000 1.288 1279 A HN 0.680 nan 8.150 nan 0.000 0.472 1280 P HA 0.046 nan 4.420 nan 0.000 0.266 1280 P C 1.259 178.269 177.300 -0.484 0.000 1.193 1280 P CA 0.288 62.975 63.100 -0.688 0.000 0.770 1280 P CB 0.350 31.816 31.700 -0.391 0.000 0.836 1281 V N -0.529 119.117 119.914 -0.447 0.000 2.913 1281 V HA -0.160 3.958 4.120 -0.003 0.000 0.260 1281 V C 0.993 176.901 176.094 -0.311 0.000 1.098 1281 V CA 2.073 64.161 62.300 -0.353 0.000 1.121 1281 V CB -1.350 30.230 31.823 -0.405 0.000 0.714 1281 V HN 0.513 nan 8.190 nan 0.000 0.487 1282 D N 0.693 120.788 120.400 -0.509 0.000 2.388 1282 D HA 0.403 5.041 4.640 -0.003 0.000 0.221 1282 D C 0.697 176.878 176.300 -0.198 0.000 1.133 1282 D CA 0.345 54.076 54.000 -0.448 0.000 0.831 1282 D CB 0.008 40.456 40.800 -0.585 0.000 0.962 1282 D HN 0.668 nan 8.370 nan 0.000 0.502 1283 A N 0.078 122.808 122.820 -0.149 0.000 2.332 1283 A HA 0.577 4.896 4.320 -0.003 0.000 0.258 1283 A C -0.095 177.540 177.584 0.084 0.000 1.087 1283 A CA -0.343 51.582 52.037 -0.187 0.000 0.802 1283 A CB -0.048 18.691 19.000 -0.434 0.000 1.042 1283 A HN 0.159 nan 8.150 nan 0.000 0.489 1284 F N -2.533 117.416 119.950 -0.002 0.000 2.183 1284 F HA -0.122 4.403 4.527 -0.003 0.000 0.318 1284 F C -2.432 173.313 175.800 -0.093 0.000 1.271 1284 F CA 0.395 58.343 58.000 -0.087 0.000 0.912 1284 F CB -1.434 37.496 39.000 -0.118 0.000 4.135 1284 F HN 0.463 nan 8.300 nan 0.000 0.137 1285 P HA 0.222 nan 4.420 nan 0.000 0.272 1285 P C -2.377 174.731 177.300 -0.319 0.000 1.223 1285 P CA -0.781 62.149 63.100 -0.283 0.000 0.784 1285 P CB 0.363 31.680 31.700 -0.639 0.000 0.923 1286 P HA 0.088 nan 4.420 nan 0.000 0.276 1286 P C -0.552 176.584 177.300 -0.274 0.000 1.244 1286 P CA -0.206 62.452 63.100 -0.738 0.000 0.801 1286 P CB 0.507 31.678 31.700 -0.881 0.000 1.006 1287 N N -0.151 118.424 118.700 -0.208 0.000 2.366 1287 N HA 0.070 4.808 4.740 -0.003 0.000 0.277 1287 N C 1.552 176.972 175.510 -0.150 0.000 1.275 1287 N CA 0.063 53.055 53.050 -0.096 0.000 0.964 1287 N CB -1.111 37.315 38.487 -0.102 0.000 1.167 1287 N HN 0.439 nan 8.380 nan 0.000 0.568 1288 G N -1.489 107.191 108.800 -0.200 0.000 2.470 1288 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.220 1288 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.220 1288 G C 0.434 175.257 174.900 -0.128 0.000 1.121 1288 G CA 0.631 45.612 45.100 -0.198 0.000 0.766 1288 G HN 0.567 nan 8.290 nan 0.000 0.553 1289 Y N -0.040 120.153 120.300 -0.178 0.000 2.466 1289 Y HA 0.335 4.883 4.550 -0.003 0.000 0.272 1289 Y C 2.103 177.889 175.900 -0.190 0.000 1.169 1289 Y CA -0.654 57.322 58.100 -0.206 0.000 1.285 1289 Y CB 0.040 38.331 38.460 -0.282 0.000 1.078 1289 Y HN 0.282 nan 8.280 nan 0.000 0.523 1290 G N 0.061 108.823 108.800 -0.063 0.000 2.144 1290 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.218 1290 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.218 1290 G C -0.194 174.594 174.900 -0.187 0.000 0.988 1290 G CA -0.198 44.831 45.100 -0.119 0.000 0.659 1290 G HN 0.206 nan 8.290 nan 0.000 0.522 1291 L N 0.162 121.257 121.223 -0.214 0.000 2.325 1291 L HA 0.692 5.030 4.340 -0.003 0.000 0.279 1291 L C 0.036 176.754 176.870 -0.254 0.000 1.054 1291 L CA -1.306 53.432 54.840 -0.170 0.000 0.804 1291 L CB 0.966 42.941 42.059 -0.139 0.000 1.200 1291 L HN 0.069 nan 8.230 nan 0.000 0.436 1292 Y N 1.709 121.967 120.300 -0.070 0.000 2.377 1292 Y HA 0.289 4.837 4.550 -0.003 0.000 0.339 1292 Y C 0.730 176.663 175.900 0.055 0.000 1.011 1292 Y CA -0.957 57.161 58.100 0.029 0.000 1.093 1292 Y CB 1.221 39.749 38.460 0.113 0.000 1.201 1292 Y HN 0.603 nan 8.280 nan 0.000 0.455 1293 N N 1.594 120.417 118.700 0.205 0.000 2.725 1293 N HA -0.266 4.472 4.740 -0.003 0.000 0.249 1293 N C 0.896 176.492 175.510 0.144 0.000 1.103 1293 N CA 0.937 54.080 53.050 0.155 0.000 0.707 1293 N CB -0.914 37.657 38.487 0.141 0.000 1.043 1293 N HN 0.793 nan 8.380 nan 0.000 0.553 1294 I N 0.039 120.677 120.570 0.113 0.000 2.394 1294 I HA -0.119 4.050 4.170 -0.003 0.000 0.251 1294 I C 1.010 177.265 176.117 0.230 0.000 1.136 1294 I CA 0.778 62.135 61.300 0.095 0.000 1.425 1294 I CB 0.350 38.252 38.000 -0.164 0.000 1.079 1294 I HN 0.176 nan 8.210 nan 0.000 0.425 1295 V N -0.431 119.595 119.914 0.187 0.000 2.532 1295 V HA 0.887 5.006 4.120 -0.003 0.000 0.295 1295 V C 0.384 176.540 176.094 0.103 0.000 1.041 1295 V CA -0.203 62.209 62.300 0.186 0.000 0.926 1295 V CB 0.384 32.330 31.823 0.205 0.000 0.992 1295 V HN 0.568 nan 8.190 nan 0.000 0.457 1296 G N 2.929 111.734 108.800 0.009 0.000 2.782 1296 G HA2 0.028 3.986 3.960 -0.003 0.000 0.228 1296 G HA3 0.028 3.986 3.960 -0.003 0.000 0.228 1296 G C 0.040 174.937 174.900 -0.006 0.000 1.372 1296 G CA 1.036 46.107 45.100 -0.048 0.000 0.862 1296 G HN 2.245 nan 8.290 nan 0.000 0.547 1297 N N -2.137 116.585 118.700 0.036 0.000 2.805 1297 N HA -0.007 4.731 4.740 -0.003 0.000 0.199 1297 N C 0.675 176.300 175.510 0.190 0.000 0.547 1297 N CA 3.655 56.775 53.050 0.116 0.000 1.738 1297 N CB -1.467 37.047 38.487 0.046 0.000 1.508 1297 N HN 2.504 nan 8.380 nan 0.000 0.380 1298 A N -1.010 121.898 122.820 0.147 0.000 2.324 1298 A HA 0.582 4.900 4.320 -0.003 0.000 0.330 1298 A C -0.523 177.141 177.584 0.134 0.000 1.165 1298 A CA -0.241 51.902 52.037 0.176 0.000 0.813 1298 A CB 0.181 19.287 19.000 0.177 0.000 1.197 1298 A HN 0.401 nan 8.150 nan 0.000 0.484 1299 W N 0.696 122.005 121.300 0.015 0.000 2.124 1299 W HA 0.331 4.989 4.660 -0.003 0.000 0.356 1299 W C 0.490 176.981 176.519 -0.047 0.000 1.302 1299 W CA 0.872 58.181 57.345 -0.059 0.000 1.293 1299 W CB 0.460 29.808 29.460 -0.187 0.000 1.199 1299 W HN 0.591 nan 8.180 nan 0.000 0.606 1300 E N 1.147 121.490 120.200 0.239 0.000 2.241 1300 E HA 0.134 4.482 4.350 -0.003 0.000 0.263 1300 E C -1.297 175.384 176.600 0.135 0.000 0.882 1300 E CA -0.861 55.670 56.400 0.219 0.000 0.769 1300 E CB 0.928 30.855 29.700 0.378 0.000 1.185 1300 E HN 0.310 nan 8.360 nan 0.000 0.415 1301 W N 2.277 123.702 121.300 0.209 0.000 2.158 1301 W HA 0.104 4.762 4.660 -0.003 0.000 0.339 1301 W C 1.097 177.699 176.519 0.139 0.000 1.294 1301 W CA 0.167 57.612 57.345 0.167 0.000 1.231 1301 W CB 0.845 30.401 29.460 0.159 0.000 1.143 1301 W HN 0.408 nan 8.180 nan 0.000 0.571 1302 T N -2.177 112.657 114.554 0.467 0.000 2.910 1302 T HA 0.318 4.666 4.350 -0.003 0.000 0.287 1302 T C 0.939 175.900 174.700 0.435 0.000 1.050 1302 T CA -0.280 62.024 62.100 0.340 0.000 1.011 1302 T CB 1.352 70.351 68.868 0.218 0.000 1.195 1302 T HN 0.410 nan 8.240 nan 0.000 0.540 1303 S N -0.546 115.341 115.700 0.311 0.000 2.461 1303 S HA 0.072 4.540 4.470 -0.003 0.000 0.228 1303 S C 0.117 174.853 174.600 0.228 0.000 1.005 1303 S CA 0.068 58.477 58.200 0.349 0.000 0.942 1303 S CB -0.689 62.618 63.200 0.177 0.000 0.776 1303 S HN 0.768 nan 8.310 nan 0.000 0.514 1304 D N 1.373 121.872 120.400 0.166 0.000 2.382 1304 D HA 0.295 4.934 4.640 -0.003 0.000 0.245 1304 D C -0.467 175.855 176.300 0.037 0.000 1.120 1304 D CA -0.212 53.847 54.000 0.098 0.000 0.890 1304 D CB 0.236 41.130 40.800 0.156 0.000 1.201 1304 D HN 0.434 nan 8.370 nan 0.000 0.433 1305 W N 1.616 122.951 121.300 0.058 0.000 2.170 1305 W HA 0.068 4.726 4.660 -0.003 0.000 0.342 1305 W C 0.693 177.294 176.519 0.138 0.000 1.294 1305 W CA -0.899 56.473 57.345 0.045 0.000 1.246 1305 W CB 0.425 29.893 29.460 0.012 0.000 1.156 1305 W HN 0.273 nan 8.180 nan 0.000 0.572 1306 W N 4.468 125.937 121.300 0.281 0.000 2.287 1306 W HA 0.383 5.041 4.660 -0.003 0.000 0.313 1306 W C -0.740 175.847 176.519 0.114 0.000 1.267 1306 W CA 0.080 57.519 57.345 0.156 0.000 1.201 1306 W CB 1.375 30.894 29.460 0.098 0.000 1.196 1306 W HN 0.224 nan 8.180 nan 0.000 0.536 1307 T N 3.882 118.144 114.554 -0.486 0.000 2.864 1307 T HA 0.341 4.690 4.350 -0.003 0.000 0.299 1307 T C 0.205 174.289 174.700 -1.027 0.000 1.166 1307 T CA -0.386 61.371 62.100 -0.572 0.000 1.007 1307 T CB 1.353 70.093 68.868 -0.214 0.000 1.219 1307 T HN 0.483 nan 8.240 nan 0.000 0.506 1308 V N 0.376 119.774 119.914 -0.860 0.000 3.528 1308 V HA 0.517 4.635 4.120 -0.003 0.000 0.294 1308 V C 0.146 175.569 176.094 -1.120 0.000 1.404 1308 V CA 0.044 61.782 62.300 -0.937 0.000 1.065 1308 V CB -0.507 30.943 31.823 -0.622 0.000 0.904 1308 V HN 0.779 nan 8.190 nan 0.000 0.435 1309 H N 2.949 121.615 119.070 -0.673 0.000 2.685 1309 H HA 0.563 5.117 4.556 -0.003 0.000 0.286 1309 H C -0.655 174.367 175.328 -0.510 0.000 1.102 1309 H CA -0.230 55.527 56.048 -0.485 0.000 1.254 1309 H CB 0.314 29.927 29.762 -0.248 0.000 1.397 1309 H HN 0.546 nan 8.280 nan 0.000 0.473 1310 H N 0.633 119.680 119.070 -0.038 0.000 2.524 1310 H HA 0.204 4.759 4.556 -0.003 0.000 0.353 1310 H C 0.185 175.495 175.328 -0.030 0.000 1.136 1310 H CA -0.596 55.422 56.048 -0.049 0.000 1.193 1310 H CB 2.067 31.778 29.762 -0.086 0.000 1.558 1310 H HN 0.389 nan 8.280 nan 0.000 0.515 1311 S N 0.445 116.201 115.700 0.094 0.000 2.610 1311 S HA 0.143 4.611 4.470 -0.003 0.000 0.273 1311 S C 1.317 175.929 174.600 0.020 0.000 1.274 1311 S CA -0.405 57.817 58.200 0.037 0.000 1.023 1311 S CB 0.688 63.898 63.200 0.016 0.000 0.962 1311 S HN 0.533 nan 8.310 nan 0.000 0.523 1312 V N 1.749 121.662 119.914 -0.000 0.000 3.649 1312 V HA 0.254 4.372 4.120 -0.003 0.000 0.275 1312 V C 0.743 176.819 176.094 -0.030 0.000 1.281 1312 V CA 0.433 62.721 62.300 -0.019 0.000 1.143 1312 V CB -1.255 30.558 31.823 -0.017 0.000 0.892 1312 V HN 0.897 nan 8.190 nan 0.000 0.441 1313 E N 1.174 121.360 120.200 -0.024 0.000 2.437 1313 E HA 0.071 4.419 4.350 -0.003 0.000 0.263 1313 E C -0.560 176.015 176.600 -0.042 0.000 1.030 1313 E CA -0.277 56.107 56.400 -0.028 0.000 0.934 1313 E CB 0.466 30.155 29.700 -0.019 0.000 0.943 1313 E HN 0.678 nan 8.360 nan 0.000 0.444 1314 E N 1.312 121.486 120.200 -0.043 0.000 2.354 1314 E HA 0.156 4.504 4.350 -0.003 0.000 0.269 1314 E C -0.326 176.246 176.600 -0.046 0.000 1.036 1314 E CA 0.051 56.418 56.400 -0.055 0.000 0.876 1314 E CB 1.199 30.870 29.700 -0.048 0.000 1.009 1314 E HN 0.676 nan 8.360 nan 0.000 0.416 1315 T N -0.229 114.292 114.554 -0.056 0.000 2.883 1315 T HA 0.584 4.933 4.350 -0.003 0.000 0.296 1315 T C -1.127 173.550 174.700 -0.039 0.000 1.117 1315 T CA -1.005 61.071 62.100 -0.040 0.000 1.006 1315 T CB 1.184 70.031 68.868 -0.035 0.000 1.191 1315 T HN 0.211 nan 8.240 nan 0.000 0.508 1316 L N 2.006 123.214 121.223 -0.024 0.000 2.372 1316 L HA 0.559 4.897 4.340 -0.003 0.000 0.274 1316 L C -0.314 176.548 176.870 -0.014 0.000 0.988 1316 L CA -0.003 54.825 54.840 -0.020 0.000 0.833 1316 L CB 0.716 42.766 42.059 -0.015 0.000 1.236 1316 L HN 0.834 nan 8.230 nan 0.000 0.410 1317 N N 3.561 122.251 118.700 -0.018 0.000 2.699 1317 N HA -0.147 4.591 4.740 -0.003 0.000 0.256 1317 N C -2.319 173.187 175.510 -0.006 0.000 0.993 1317 N CA 0.813 53.850 53.050 -0.022 0.000 0.759 1317 N CB -1.193 37.277 38.487 -0.029 0.000 0.906 1317 N HN 0.555 nan 8.380 nan 0.000 0.541 1318 P HA 0.102 nan 4.420 nan 0.000 0.272 1318 P C 0.328 177.649 177.300 0.034 0.000 1.223 1318 P CA 0.029 63.140 63.100 0.018 0.000 0.784 1318 P CB 0.939 32.647 31.700 0.013 0.000 0.923 1319 K N 0.742 121.170 120.400 0.047 0.000 2.374 1319 K HA 0.334 4.652 4.320 -0.003 0.000 0.202 1319 K C 0.880 177.536 176.600 0.093 0.000 1.040 1319 K CA 0.192 56.517 56.287 0.064 0.000 1.085 1319 K CB 0.373 32.910 32.500 0.062 0.000 0.873 1319 K HN 0.866 nan 8.250 nan 0.000 0.539 1320 G N 2.979 111.833 108.800 0.091 0.000 2.760 1320 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.246 1320 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.246 1320 G C -2.748 172.233 174.900 0.134 0.000 1.359 1320 G CA -1.064 44.106 45.100 0.117 0.000 0.861 1320 G HN 0.017 nan 8.290 nan 0.000 0.541 1321 P HA 0.291 nan 4.420 nan 0.000 0.272 1321 P C -1.783 175.636 177.300 0.198 0.000 1.223 1321 P CA -1.007 62.171 63.100 0.130 0.000 0.784 1321 P CB 0.853 32.606 31.700 0.088 0.000 0.923 1322 P HA -0.029 nan 4.420 nan 0.000 0.233 1322 P C 0.177 177.537 177.300 0.099 0.000 1.167 1322 P CA 0.742 63.932 63.100 0.150 0.000 0.770 1322 P CB 0.324 32.066 31.700 0.071 0.000 0.837 1323 S N -2.076 113.540 115.700 -0.140 0.000 2.618 1323 S HA 0.820 5.288 4.470 -0.003 0.000 0.277 1323 S C -0.314 173.732 174.600 -0.924 0.000 1.138 1323 S CA -0.191 57.637 58.200 -0.620 0.000 0.844 1323 S CB 2.197 65.181 63.200 -0.359 0.000 1.127 1323 S HN 0.310 nan 8.310 nan 0.000 0.474 1324 G N 0.249 108.161 108.800 -1.481 0.000 2.320 1324 G HA2 0.423 4.382 3.960 -0.003 0.000 0.296 1324 G HA3 0.423 4.382 3.960 -0.003 0.000 0.296 1324 G C -0.665 173.596 174.900 -1.066 0.000 1.306 1324 G CA -0.249 44.282 45.100 -0.947 0.000 0.836 1324 G HN 0.893 nan 8.290 nan 0.000 0.517 1325 K N -1.179 119.016 120.400 -0.341 0.000 2.435 1325 K HA 0.351 4.669 4.320 -0.003 0.000 0.199 1325 K C -0.480 176.240 176.600 0.201 0.000 1.153 1325 K CA 0.089 56.310 56.287 -0.110 0.000 0.974 1325 K CB 1.058 33.514 32.500 -0.073 0.000 0.997 1325 K HN 0.286 nan 8.250 nan 0.000 0.547 1326 D N 0.908 121.478 120.400 0.282 0.000 2.457 1326 D HA 0.315 4.953 4.640 -0.003 0.000 0.240 1326 D C -0.744 175.750 176.300 0.324 0.000 1.041 1326 D CA -0.725 53.404 54.000 0.216 0.000 0.861 1326 D CB 1.449 42.245 40.800 -0.007 0.000 1.394 1326 D HN -0.096 nan 8.370 nan 0.000 0.473 1327 R N 0.703 121.259 120.500 0.093 0.000 2.536 1327 R HA 0.521 4.859 4.340 -0.003 0.000 0.279 1327 R C -0.696 175.760 176.300 0.261 0.000 1.001 1327 R CA -0.839 55.261 56.100 0.001 0.000 1.027 1327 R CB 1.212 31.181 30.300 -0.553 0.000 1.096 1327 R HN 0.251 nan 8.270 nan 0.000 0.502 1328 V N 3.072 123.170 119.914 0.308 0.000 2.530 1328 V HA 0.164 4.282 4.120 -0.003 0.000 0.282 1328 V C 0.566 176.805 176.094 0.240 0.000 1.048 1328 V CA -0.161 62.334 62.300 0.326 0.000 0.997 1328 V CB 0.718 32.736 31.823 0.325 0.000 0.987 1328 V HN 0.670 nan 8.190 nan 0.000 0.477 1329 K N 4.370 124.792 120.400 0.038 0.000 2.328 1329 K HA 0.805 5.123 4.320 -0.003 0.000 0.246 1329 K C -1.174 175.426 176.600 -0.000 0.000 0.955 1329 K CA -1.202 55.033 56.287 -0.088 0.000 0.817 1329 K CB 2.456 34.687 32.500 -0.448 0.000 1.208 1329 K HN 0.308 nan 8.250 nan 0.000 0.432 1330 K N 0.062 120.407 120.400 -0.092 0.000 2.482 1330 K HA 0.442 4.761 4.320 -0.003 0.000 0.257 1330 K C 0.179 176.574 176.600 -0.342 0.000 0.969 1330 K CA -0.357 55.684 56.287 -0.410 0.000 0.842 1330 K CB 1.748 33.250 32.500 -1.663 0.000 1.359 1330 K HN 0.977 nan 8.250 nan 0.000 0.441 1331 G N 0.183 108.775 108.800 -0.346 0.000 2.234 1331 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.235 1331 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.235 1331 G C 0.536 175.162 174.900 -0.456 0.000 0.997 1331 G CA 0.356 45.399 45.100 -0.096 0.000 0.623 1331 G HN 1.326 nan 8.290 nan 0.000 0.514 1332 G N -1.056 106.877 108.800 -1.445 0.000 2.855 1332 G HA2 0.389 4.347 3.960 -0.003 0.000 0.352 1332 G HA3 0.389 4.347 3.960 -0.003 0.000 0.352 1332 G C 0.201 174.493 174.900 -1.013 0.000 1.415 1332 G CA 1.034 45.173 45.100 -1.601 0.000 0.871 1332 G HN 2.487 nan 8.290 nan 0.000 0.543 1333 S N -1.793 113.511 115.700 -0.661 0.000 2.794 1333 S HA 0.689 5.157 4.470 -0.003 0.000 0.299 1333 S C 0.894 175.439 174.600 -0.092 0.000 1.179 1333 S CA 0.318 58.343 58.200 -0.290 0.000 0.838 1333 S CB 0.959 64.035 63.200 -0.207 0.000 1.206 1333 S HN 2.145 nan 8.310 nan 0.000 0.523 1334 Y N 0.429 120.760 120.300 0.053 0.000 2.465 1334 Y HA 0.201 4.749 4.550 -0.003 0.000 0.289 1334 Y C 0.959 177.003 175.900 0.240 0.000 1.150 1334 Y CA 0.074 58.245 58.100 0.117 0.000 1.293 1334 Y CB -0.572 37.980 38.460 0.154 0.000 0.977 1334 Y HN 0.315 nan 8.280 nan 0.000 0.556 1338 R N 1.602 121.970 120.500 -0.221 0.000 2.154 1338 R HA -0.154 4.184 4.340 -0.003 0.000 0.248 1338 R C 1.801 178.080 176.300 -0.036 0.000 1.155 1338 R CA 2.571 58.539 56.100 -0.220 0.000 0.979 1338 R CB -0.328 29.753 30.300 -0.366 0.000 0.869 1338 R HN 0.523 nan 8.270 nan 0.000 0.452 1339 S N -1.655 114.221 115.700 0.292 0.000 2.428 1339 S HA -0.061 4.407 4.470 -0.003 0.000 0.230 1339 S C 0.650 175.415 174.600 0.275 0.000 1.014 1339 S CA 0.598 58.985 58.200 0.312 0.000 0.957 1339 S CB -0.473 62.966 63.200 0.398 0.000 0.784 1339 S HN 0.541 nan 8.310 nan 0.000 0.499 1343 R N 0.930 121.288 120.500 -0.237 0.000 2.546 1343 R HA 0.166 4.505 4.340 -0.003 0.000 0.320 1343 R C -0.036 176.099 176.300 -0.274 0.000 1.021 1343 R CA 0.154 56.108 56.100 -0.244 0.000 1.088 1343 R CB 0.073 30.351 30.300 -0.036 0.000 1.278 1343 R HN 0.396 nan 8.270 nan 0.000 0.557 1344 Y N -0.306 119.921 120.300 -0.122 0.000 2.676 1344 Y HA 0.417 4.966 4.550 -0.003 0.000 0.331 1344 Y C -0.190 175.756 175.900 0.077 0.000 1.128 1344 Y CA -1.003 57.063 58.100 -0.058 0.000 1.360 1344 Y CB -0.211 38.235 38.460 -0.024 0.000 1.176 1344 Y HN -0.261 nan 8.280 nan 0.000 0.518 1345 R N -0.907 119.511 120.500 -0.137 0.000 2.664 1345 R HA 0.355 4.693 4.340 -0.003 0.000 0.286 1345 R C 0.203 176.477 176.300 -0.044 0.000 0.967 1345 R CA -0.559 55.449 56.100 -0.153 0.000 0.933 1345 R CB 1.109 31.138 30.300 -0.451 0.000 1.146 1345 R HN 0.370 nan 8.270 nan 0.000 0.468 1346 c N 1.183 119.770 118.600 -0.021 0.000 2.422 1346 c HA -0.127 4.442 4.570 -0.003 0.000 0.279 1346 c C 2.419 176.593 174.090 0.140 0.000 1.305 1346 c CA 1.431 57.839 56.329 0.132 0.000 1.757 1346 c CB -0.885 41.643 42.510 0.030 0.000 1.962 1346 c HN 0.944 nan 8.230 nan 0.000 0.499 1347 A N 0.249 123.064 122.820 -0.009 0.000 2.119 1347 A HA 0.466 4.784 4.320 -0.003 0.000 0.216 1347 A C 1.361 178.933 177.584 -0.020 0.000 1.152 1347 A CA 0.943 52.972 52.037 -0.013 0.000 0.708 1347 A CB -0.452 18.493 19.000 -0.092 0.000 0.805 1347 A HN 0.550 nan 8.150 nan 0.000 0.460 1348 A N 0.640 123.428 122.820 -0.054 0.000 2.386 1348 A HA 0.537 4.855 4.320 -0.003 0.000 0.246 1348 A C 0.578 178.208 177.584 0.077 0.000 1.089 1348 A CA 0.208 52.225 52.037 -0.033 0.000 0.790 1348 A CB 0.105 19.038 19.000 -0.112 0.000 1.042 1348 A HN 0.780 nan 8.150 nan 0.000 0.497 1349 R N -0.285 120.317 120.500 0.169 0.000 2.604 1349 R HA 0.672 5.010 4.340 -0.003 0.000 0.261 1349 R C -1.304 175.207 176.300 0.352 0.000 1.080 1349 R CA -0.527 55.741 56.100 0.279 0.000 0.917 1349 R CB 0.955 31.417 30.300 0.270 0.000 1.252 1349 R HN 0.596 nan 8.270 nan 0.000 0.456 1350 S N 0.738 116.552 115.700 0.190 0.000 2.903 1350 S HA 0.566 5.034 4.470 -0.003 0.000 0.314 1350 S C -1.615 172.703 174.600 -0.470 0.000 1.177 1350 S CA -0.768 57.276 58.200 -0.260 0.000 0.859 1350 S CB 1.913 64.806 63.200 -0.510 0.000 1.265 1350 S HN 0.752 nan 8.310 nan 0.000 0.584 1351 Q N 0.754 120.106 119.800 -0.746 0.000 2.522 1351 Q HA 0.593 4.931 4.340 -0.003 0.000 0.285 1351 Q C -1.996 173.700 176.000 -0.506 0.000 0.982 1351 Q CA -0.594 54.851 55.803 -0.597 0.000 0.805 1351 Q CB 1.062 29.233 28.738 -0.945 0.000 1.457 1351 Q HN 0.765 nan 8.270 nan 0.000 0.394 1352 N N -0.506 118.052 118.700 -0.237 0.000 2.710 1352 N HA 0.438 5.177 4.740 -0.003 0.000 0.257 1352 N C -1.443 174.126 175.510 0.099 0.000 1.327 1352 N CA -0.417 52.556 53.050 -0.128 0.000 0.861 1352 N CB 2.047 40.437 38.487 -0.163 0.000 1.532 1352 N HN 0.820 nan 8.380 nan 0.000 0.499 1353 T N -1.206 113.386 114.554 0.063 0.000 2.932 1353 T HA 0.136 4.484 4.350 -0.003 0.000 0.312 1353 T C -1.802 172.977 174.700 0.133 0.000 1.071 1353 T CA -0.888 61.265 62.100 0.087 0.000 1.128 1353 T CB 0.789 69.693 68.868 0.060 0.000 0.984 1353 T HN 0.281 nan 8.240 nan 0.000 0.549 1354 P HA -0.052 nan 4.420 nan 0.000 0.225 1354 P C 0.807 178.129 177.300 0.035 0.000 1.148 1354 P CA 0.931 63.921 63.100 -0.184 0.000 0.779 1354 P CB -0.046 31.413 31.700 -0.402 0.000 0.780 1355 D N -0.842 119.651 120.400 0.155 0.000 2.340 1355 D HA -0.027 4.611 4.640 -0.003 0.000 0.220 1355 D C 0.390 176.891 176.300 0.335 0.000 1.039 1355 D CA 0.001 54.169 54.000 0.281 0.000 0.866 1355 D CB -0.683 40.333 40.800 0.360 0.000 0.913 1355 D HN 0.117 nan 8.370 nan 0.000 0.523 1356 S N 0.133 116.022 115.700 0.315 0.000 2.592 1356 S HA 0.515 4.983 4.470 -0.003 0.000 0.271 1356 S C 0.250 175.106 174.600 0.426 0.000 1.326 1356 S CA -0.538 57.855 58.200 0.320 0.000 1.024 1356 S CB 1.193 64.538 63.200 0.242 0.000 0.921 1356 S HN 0.357 nan 8.310 nan 0.000 0.527 1357 S N 0.061 115.976 115.700 0.360 0.000 2.570 1357 S HA 0.906 5.374 4.470 -0.003 0.000 0.270 1357 S C -0.797 174.005 174.600 0.337 0.000 1.149 1357 S CA -0.523 57.903 58.200 0.376 0.000 0.837 1357 S CB 1.227 64.689 63.200 0.438 0.000 1.124 1357 S HN 1.942 nan 8.310 nan 0.000 0.465 1358 A N 0.774 123.741 122.820 0.245 0.000 2.601 1358 A HA 0.775 5.093 4.320 -0.003 0.000 0.291 1358 A C 0.407 177.942 177.584 -0.081 0.000 1.075 1358 A CA -0.185 51.963 52.037 0.185 0.000 0.671 1358 A CB 0.567 19.505 19.000 -0.103 0.000 1.277 1358 A HN 1.819 nan 8.150 nan 0.000 0.417 1359 S N 0.153 115.936 115.700 0.138 0.000 2.607 1359 S HA -0.041 4.427 4.470 -0.003 0.000 0.224 1359 S C 0.555 175.352 174.600 0.328 0.000 0.969 1359 S CA 1.108 59.346 58.200 0.063 0.000 0.927 1359 S CB -0.514 62.991 63.200 0.508 0.000 0.772 1359 S HN 1.062 nan 8.310 nan 0.000 0.533 1360 N N 0.396 119.295 118.700 0.332 0.000 2.241 1360 N HA 0.243 4.981 4.740 -0.003 0.000 0.238 1360 N C -0.628 175.050 175.510 0.280 0.000 1.244 1360 N CA -0.521 52.720 53.050 0.317 0.000 0.880 1360 N CB 0.074 38.719 38.487 0.263 0.000 1.179 1360 N HN 0.407 nan 8.380 nan 0.000 0.513 1361 L N 0.196 121.514 121.223 0.159 0.000 2.406 1361 L HA 0.900 5.239 4.340 -0.003 0.000 0.272 1361 L C -0.021 176.927 176.870 0.130 0.000 0.980 1361 L CA -0.354 54.531 54.840 0.076 0.000 0.831 1361 L CB 1.530 43.493 42.059 -0.161 0.000 1.253 1361 L HN 0.182 nan 8.230 nan 0.000 0.406 1362 G N 3.149 112.058 108.800 0.182 0.000 3.259 1362 G HA2 0.763 4.721 3.960 -0.003 0.000 0.178 1362 G HA3 0.763 4.721 3.960 -0.003 0.000 0.178 1362 G C -1.211 173.983 174.900 0.489 0.000 1.129 1362 G CA -0.025 45.250 45.100 0.292 0.000 0.816 1362 G HN 0.869 nan 8.290 nan 0.000 0.634 1363 F N -1.608 118.445 119.950 0.171 0.000 2.842 1363 F HA 0.755 5.281 4.527 -0.003 0.000 0.319 1363 F C -0.939 174.972 175.800 0.185 0.000 1.159 1363 F CA -1.447 56.690 58.000 0.228 0.000 0.902 1363 F CB 1.175 40.337 39.000 0.271 0.000 1.311 1363 F HN 0.797 nan 8.300 nan 0.000 0.453 1364 R N 0.855 121.526 120.500 0.285 0.000 2.867 1364 R HA 0.917 5.255 4.340 -0.003 0.000 0.268 1364 R C -1.730 174.792 176.300 0.369 0.000 1.014 1364 R CA -0.731 55.475 56.100 0.176 0.000 0.946 1364 R CB 1.588 31.996 30.300 0.181 0.000 1.208 1364 R HN 0.869 nan 8.270 nan 0.000 0.477 1365 c N 0.500 119.285 118.600 0.308 0.000 2.349 1365 c HA 0.956 5.525 4.570 -0.003 0.000 0.361 1365 c C 0.291 174.540 174.090 0.265 0.000 1.189 1365 c CA -0.190 56.327 56.329 0.314 0.000 2.155 1365 c CB 1.246 43.946 42.510 0.317 0.000 2.336 1365 c HN 0.939 nan 8.230 nan 0.000 0.540 1366 A N 0.359 123.334 122.820 0.258 0.000 2.485 1366 A HA 1.028 5.346 4.320 -0.003 0.000 0.292 1366 A C -0.947 176.788 177.584 0.252 0.000 1.147 1366 A CA -0.178 52.045 52.037 0.309 0.000 0.750 1366 A CB 1.302 20.542 19.000 0.399 0.000 1.331 1366 A HN 1.839 nan 8.150 nan 0.000 0.419 1367 A N -0.525 122.488 122.820 0.321 0.000 2.604 1367 A HA 0.606 4.924 4.320 -0.003 0.000 0.295 1367 A C -0.468 177.311 177.584 0.324 0.000 1.067 1367 A CA -0.332 51.845 52.037 0.232 0.000 0.683 1367 A CB 0.707 19.786 19.000 0.131 0.000 1.281 1367 A HN 0.609 nan 8.150 nan 0.000 0.407 1368 D N 0.248 120.779 120.400 0.219 0.000 2.194 1368 D HA 0.004 4.642 4.640 -0.003 0.000 0.204 1368 D C 0.846 177.315 176.300 0.282 0.000 0.964 1368 D CA 1.441 55.581 54.000 0.234 0.000 0.846 1368 D CB 0.301 41.180 40.800 0.130 0.000 0.962 1368 D HN 0.676 nan 8.370 nan 0.000 0.490 1369 R N -0.642 119.969 120.500 0.186 0.000 2.817 1369 R HA 0.424 4.762 4.340 -0.003 0.000 0.268 1369 R C -1.048 175.150 176.300 -0.170 0.000 1.027 1369 R CA -0.779 55.374 56.100 0.089 0.000 0.928 1369 R CB 0.763 31.096 30.300 0.053 0.000 1.228 1369 R HN -0.194 nan 8.270 nan 0.000 0.469 1370 L N 2.767 123.740 121.223 -0.418 0.000 2.455 1370 L HA 0.248 4.586 4.340 -0.003 0.000 0.272 1370 L C -1.448 175.285 176.870 -0.228 0.000 1.174 1370 L CA -1.472 53.093 54.840 -0.457 0.000 0.869 1370 L CB 0.200 41.983 42.059 -0.459 0.000 1.130 1370 L HN 0.623 nan 8.230 nan 0.000 0.474 1371 P HA 0.000 nan 4.420 nan 0.000 0.216 1371 P CA 0.000 63.013 63.100 -0.145 0.000 0.800 1371 P CB 0.000 31.614 31.700 -0.143 0.000 0.726